6-[[7-(aminomethylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]-3H-1,3-benzothiazol-2-one

C18H18N6OS2 — CID 123550445

IUPAC6-[[7-(aminomethylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]-3H-1,3-benzothiazol-2-one
SMILESNCNC1CCc2c(sc3ncnc(Nc4ccc5[nH]c(=O)sc5c4)c23)C1
InChIInChI=1S/C18H18N6OS2/c19-7-20-9-1-3-11-13(5-9)26-17-15(11)16(21-8-22-17)23-10-2-4-12-14(6-10)27-18(25)24-12/h2,4,6,8-9,20H,1,3,5,7,19H2,(H,24,25)(H,21,22,23)
InChIKeyZPSNNHOTJKEHNI-UHFFFAOYSA-N
MW398.52 g/mol
LogP2.70
Rot. Bonds4

About 6-[[7-(aminomethylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]-3H-1,3-benzothiazol-2-one

6-[[7-(aminomethylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]-3H-1,3-benzothiazol-2-one (PubChem CID 123550445) has the molecular formula C18H18N6OS2 and a molecular weight of 398.52 g/mol. Its IUPAC name is 6-[[7-(aminomethylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]-3H-1,3-benzothiazol-2-one.

Molecular Properties

Compound Name6-[[7-(aminomethylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]-3H-1,3-benzothiazol-2-one
PubChem CID123550445
Molecular FormulaC18H18N6OS2
Molecular Weight398.52 g/mol
Exact Mass398.10
IUPAC Name6-[[7-(aminomethylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]-3H-1,3-benzothiazol-2-one
SMILESNCNC1CCc2c(sc3ncnc(Nc4ccc5[nH]c(=O)sc5c4)c23)C1
InChIInChI=1S/C18H18N6OS2/c19-7-20-9-1-3-11-13(5-9)26-17-15(11)16(21-8-22-17)23-10-2-4-12-14(6-10)27-18(25)24-12/h2,4,6,8-9,20H,1,3,5,7,19H2,(H,24,25)(H,21,22,23)
InChIKeyZPSNNHOTJKEHNI-UHFFFAOYSA-N
XLogP2.70
TPSA108.72 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.52
LogP ≤ 52.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

3-[[4-[(2-oxo-3H-1,3-benzothiazol-6-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]amino]propanoic acid
CID 123328618
N-[[(7R)-4-[(2-oxo-3H-1,3-benzothiazol-6-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methyl]propane-2-sulfonamide
CID 72548968
4-methyl-N-[4-[(2-oxo-3H-1,3-benzothiazol-6-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]piperazine-1-carboxamide
CID 123397417
6-[[7-[azetidin-1-yl(hydroxy)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]-3H-1,3-benzothiazol-2-one
CID 121420199
[4-[(2-oxo-3H-1,3-benzothiazol-6-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl] N-propan-2-ylcarbamate
CID 121407850
N-[(benzylamino)methyl]-4-[(2-oxo-3H-1,3-benzothiazol-6-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-amine oxide
CID 163560565
N-[2-(dimethylamino)-2-oxoethyl]-N-methyl-4-[(2-oxo-3H-1,3-benzothiazol-6-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
CID 90014995
6-[[7-[2-(methoxymethyl)pyrrolidine-1-carbonyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]-3H-1,3-benzothiazol-2-one
CID 90014550
6-[[7-[3-[ethyl(methyl)amino]azetidine-1-carbonyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]-3H-1,3-benzothiazol-2-one
CID 121420183
(2S)-2-hydroxy-N-[[4-[(2-oxo-3H-1,3-benzothiazol-6-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methyl]-3-phenylpropanamide
CID 118120000
6-[[7-(3-piperidin-1-ylazetidine-1-carbonyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]-3H-1,3-benzothiazol-2-one
CID 90014681
4-[(2-oxo-3H-1,3-benzothiazol-6-yl)amino]-N-[[3-(trifluoromethyl)phenyl]methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
CID 90014660

Frequently Asked Questions

What is the IUPAC name of 6-[[7-(aminomethylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]-3H-1,3-benzothiazol-2-one?
The IUPAC name of 6-[[7-(aminomethylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]-3H-1,3-benzothiazol-2-one (CID 123550445) is 6-[[7-(aminomethylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]-3H-1,3-benzothiazol-2-one.
What is the SMILES notation for 6-[[7-(aminomethylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]-3H-1,3-benzothiazol-2-one?
The canonical SMILES for 6-[[7-(aminomethylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]-3H-1,3-benzothiazol-2-one is NCNC1CCc2c(sc3ncnc(Nc4ccc5[nH]c(=O)sc5c4)c23)C1.
What is the InChIKey of 6-[[7-(aminomethylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]-3H-1,3-benzothiazol-2-one?
The InChIKey is ZPSNNHOTJKEHNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N6OS2/c19-7-20-9-1-3-11-13(5-9)26-17-15(11)16(21-8-22-17)23-10-2-4-12-14(6-10)27-18(25)24-12/h2,4,6,8-9,20H,1,3,5,7,19H2,(H,24,25)(H,21,22,23).
What are the key properties of 6-[[7-(aminomethylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]-3H-1,3-benzothiazol-2-one?
6-[[7-(aminomethylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]-3H-1,3-benzothiazol-2-one has a molecular weight of 398.52 g/mol, XLogP of 2.70, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[7-(aminomethylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]-3H-1,3-benzothiazol-2-one is sourced from PubChem (CID 123550445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).