2-[(butan-2-ylamino)methyl]-3-cyclopropyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one

C18H25N3OS — CID 82030749

IUPAC2-[(butan-2-ylamino)methyl]-3-cyclopropyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCCC(C)NCc1nc2sc3c(c2c(=O)n1C1CC1)CCCC3
InChIInChI=1S/C18H25N3OS/c1-3-11(2)19-10-15-20-17-16(18(22)21(15)12-8-9-12)13-6-4-5-7-14(13)23-17/h11-12,19H,3-10H2,1-2H3
InChIKeyOGBHXFUYMLOIDO-UHFFFAOYSA-N
MW331.49 g/mol
LogP3.56
Rot. Bonds5

About 2-[(butan-2-ylamino)methyl]-3-cyclopropyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one

2-[(butan-2-ylamino)methyl]-3-cyclopropyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 82030749) has the molecular formula C18H25N3OS and a molecular weight of 331.49 g/mol. Its IUPAC name is 2-[(butan-2-ylamino)methyl]-3-cyclopropyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(butan-2-ylamino)methyl]-3-cyclopropyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID82030749
Molecular FormulaC18H25N3OS
Molecular Weight331.49 g/mol
Exact Mass331.17
IUPAC Name2-[(butan-2-ylamino)methyl]-3-cyclopropyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCCC(C)NCc1nc2sc3c(c2c(=O)n1C1CC1)CCCC3
InChIInChI=1S/C18H25N3OS/c1-3-11(2)19-10-15-20-17-16(18(22)21(15)12-8-9-12)13-6-4-5-7-14(13)23-17/h11-12,19H,3-10H2,1-2H3
InChIKeyOGBHXFUYMLOIDO-UHFFFAOYSA-N
XLogP3.56
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.49
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[(butan-2-ylamino)methyl]-3-cyclopropyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one with MolForge

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Related Compounds

3-cyclopropyl-2-(propylaminomethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 39148539
3-cyclopropyl-7-methyl-2-[(propan-2-ylamino)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 82030762
11-cyclopropyl-10-[(prop-2-enylamino)methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 39147192
2-[(butan-2-ylamino)methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 82030746
2-[(3-cyclopentyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-pentan-3-ylacetamide
CID 4571002
ethyl (11-cyclohexyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanylformate
CID 23790231
2-[(3-cyclopentyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-[(2R)-3-methylbutan-2-yl]acetamide
CID 2665921
(2R)-N-cyclopentyl-2-[(3-cyclopentyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide
CID 41099472
ethyl (14R)-16-oxo-8-thia-10,15-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),10-triene-14-carboxylate
CID 26342275
3-cyclopentyl-2-(3,3-dimethyl-2-oxobutyl)sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 2555614
14-methyl-8,12-dithia-10,15-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),10-trien-16-one
CID 2882681
N-[[(2S)-butan-2-yl]carbamoyl]-2-[(11-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetamide
CID 7739215

Frequently Asked Questions

What is the IUPAC name of 2-[(butan-2-ylamino)methyl]-3-cyclopropyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[(butan-2-ylamino)methyl]-3-cyclopropyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 82030749) is 2-[(butan-2-ylamino)methyl]-3-cyclopropyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[(butan-2-ylamino)methyl]-3-cyclopropyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[(butan-2-ylamino)methyl]-3-cyclopropyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is CCC(C)NCc1nc2sc3c(c2c(=O)n1C1CC1)CCCC3.
What is the InChIKey of 2-[(butan-2-ylamino)methyl]-3-cyclopropyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is OGBHXFUYMLOIDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3OS/c1-3-11(2)19-10-15-20-17-16(18(22)21(15)12-8-9-12)13-6-4-5-7-14(13)23-17/h11-12,19H,3-10H2,1-2H3.
What are the key properties of 2-[(butan-2-ylamino)methyl]-3-cyclopropyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
2-[(butan-2-ylamino)methyl]-3-cyclopropyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 331.49 g/mol, XLogP of 3.56, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(butan-2-ylamino)methyl]-3-cyclopropyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 82030749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).