5-[[(7S)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]-N-prop-2-enyl-1,3,4-thiadiazol-2-amine

C16H17N5S3 — CID 9336994

IUPAC5-[[(7S)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]-N-prop-2-enyl-1,3,4-thiadiazol-2-amine
SMILESC=CCNc1nnc(Sc2ncnc3sc4c(c23)CC[C@H](C)C4)s1
InChIInChI=1S/C16H17N5S3/c1-3-6-17-15-20-21-16(24-15)23-14-12-10-5-4-9(2)7-11(10)22-13(12)18-8-19-14/h3,8-9H,1,4-7H2,2H3,(H,17,20)/t9-/m0/s1
InChIKeyHKLJYKWIRAUYIE-VIFPVBQESA-N
MW375.55 g/mol
LogP4.42
Rot. Bonds5

About 5-[[(7S)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]-N-prop-2-enyl-1,3,4-thiadiazol-2-amine

5-[[(7S)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]-N-prop-2-enyl-1,3,4-thiadiazol-2-amine (PubChem CID 9336994) has the molecular formula C16H17N5S3 and a molecular weight of 375.55 g/mol. Its IUPAC name is 5-[[(7S)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]-N-prop-2-enyl-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound Name5-[[(7S)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]-N-prop-2-enyl-1,3,4-thiadiazol-2-amine
PubChem CID9336994
Molecular FormulaC16H17N5S3
Molecular Weight375.55 g/mol
Exact Mass375.06
IUPAC Name5-[[(7S)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]-N-prop-2-enyl-1,3,4-thiadiazol-2-amine
SMILESC=CCNc1nnc(Sc2ncnc3sc4c(c23)CC[C@H](C)C4)s1
InChIInChI=1S/C16H17N5S3/c1-3-6-17-15-20-21-16(24-15)23-14-12-10-5-4-9(2)7-11(10)22-13(12)18-8-19-14/h3,8-9H,1,4-7H2,2H3,(H,17,20)/t9-/m0/s1
InChIKeyHKLJYKWIRAUYIE-VIFPVBQESA-N
XLogP4.42
TPSA63.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.55
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 5-[[(7S)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]-N-prop-2-enyl-1,3,4-thiadiazol-2-amine with MolForge

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Related Compounds

N-(2-methoxyethyl)-5-[[(7S)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]-1,3,4-thiadiazol-2-amine
CID 9336449
2-[[5-[[(7R)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 9337334
2-[4-methyl-2-[[(7S)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]-1,3-thiazol-5-yl]acetamide
CID 30013702
5-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-yl)sulfanyl]-N-prop-2-enyl-1,3,4-thiadiazol-2-amine
CID 9336948
2-cyclopropyl-5-[(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]-1,3,4-oxadiazole
CID 17402653
2-(methylsulfanylmethyl)-5-[(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]-1,3,4-oxadiazole
CID 17417889
7-methyl-4-(3-methylbutylsulfanyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 4557937
2-[[(7S)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]-1H-pyrimidin-6-one
CID 9022965
(2R)-2-[[(7R)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]propanenitrile
CID 7637420
2-[[(7S)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]acetic acid
CID 724892
[(7S)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl] N,N-diethylcarbamodithioate
CID 1186747
ethyl 2-[2-[[(7R)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]-1,3-thiazol-4-yl]acetate
CID 8565632

Frequently Asked Questions

What is the IUPAC name of 5-[[(7S)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]-N-prop-2-enyl-1,3,4-thiadiazol-2-amine?
The IUPAC name of 5-[[(7S)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]-N-prop-2-enyl-1,3,4-thiadiazol-2-amine (CID 9336994) is 5-[[(7S)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]-N-prop-2-enyl-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for 5-[[(7S)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]-N-prop-2-enyl-1,3,4-thiadiazol-2-amine?
The canonical SMILES for 5-[[(7S)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]-N-prop-2-enyl-1,3,4-thiadiazol-2-amine is C=CCNc1nnc(Sc2ncnc3sc4c(c23)CC[C@H](C)C4)s1.
What is the InChIKey of 5-[[(7S)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]-N-prop-2-enyl-1,3,4-thiadiazol-2-amine?
The InChIKey is HKLJYKWIRAUYIE-VIFPVBQESA-N. The full InChI is InChI=1S/C16H17N5S3/c1-3-6-17-15-20-21-16(24-15)23-14-12-10-5-4-9(2)7-11(10)22-13(12)18-8-19-14/h3,8-9H,1,4-7H2,2H3,(H,17,20)/t9-/m0/s1.
What are the key properties of 5-[[(7S)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]-N-prop-2-enyl-1,3,4-thiadiazol-2-amine?
5-[[(7S)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]-N-prop-2-enyl-1,3,4-thiadiazol-2-amine has a molecular weight of 375.55 g/mol, XLogP of 4.42, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(7S)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]-N-prop-2-enyl-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 9336994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).