N-butyl-4-chloro-N,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-amine

C16H22ClN3S — CID 82309251

IUPACN-butyl-4-chloro-N,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-amine
SMILESCCCCN(C)c1nc(Cl)c2c3c(sc2n1)CC(C)CC3
InChIInChI=1S/C16H22ClN3S/c1-4-5-8-20(3)16-18-14(17)13-11-7-6-10(2)9-12(11)21-15(13)19-16/h10H,4-9H2,1-3H3
InChIKeyZXURSXFTQASKPE-UHFFFAOYSA-N
MW323.89 g/mol
LogP4.71
Rot. Bonds4

About N-butyl-4-chloro-N,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-amine

N-butyl-4-chloro-N,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-amine (PubChem CID 82309251) has the molecular formula C16H22ClN3S and a molecular weight of 323.89 g/mol. Its IUPAC name is N-butyl-4-chloro-N,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-amine.

Molecular Properties

Compound NameN-butyl-4-chloro-N,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-amine
PubChem CID82309251
Molecular FormulaC16H22ClN3S
Molecular Weight323.89 g/mol
Exact Mass323.12
IUPAC NameN-butyl-4-chloro-N,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-amine
SMILESCCCCN(C)c1nc(Cl)c2c3c(sc2n1)CC(C)CC3
InChIInChI=1S/C16H22ClN3S/c1-4-5-8-20(3)16-18-14(17)13-11-7-6-10(2)9-12(11)21-15(13)19-16/h10H,4-9H2,1-3H3
InChIKeyZXURSXFTQASKPE-UHFFFAOYSA-N
XLogP4.71
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.89
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze N-butyl-4-chloro-N,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-amine with MolForge

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Related Compounds

4-chloro-7-methyl-2-(pyrrolidin-1-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 3473256
(7S)-4-chloro-7-methyl-2-(piperidin-1-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 7063419
2-chloro-7-methyl-N-propyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 82066557
4-[[(7R)-4-chloro-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl]morpholine
CID 2470546
N-butyl-N-methyl-2-[(7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 44639703
N-butyl-4-chloro-N,6-dimethylthieno[2,3-d]pyrimidin-2-amine
CID 82309246
2-[(2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-ethylamino]ethanol
CID 82022314
4-(2-butyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)morpholine
CID 24715434
2-[(2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-methylamino]acetic acid
CID 122052059
(6S)-4-chloro-6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 929976
2-chloro-7-methyl-N-propan-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 82066558
(7S)-2-(chloromethyl)-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 2392383

Frequently Asked Questions

What is the IUPAC name of N-butyl-4-chloro-N,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-amine?
The IUPAC name of N-butyl-4-chloro-N,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-amine (CID 82309251) is N-butyl-4-chloro-N,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-amine.
What is the SMILES notation for N-butyl-4-chloro-N,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-amine?
The canonical SMILES for N-butyl-4-chloro-N,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-amine is CCCCN(C)c1nc(Cl)c2c3c(sc2n1)CC(C)CC3.
What is the InChIKey of N-butyl-4-chloro-N,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-amine?
The InChIKey is ZXURSXFTQASKPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClN3S/c1-4-5-8-20(3)16-18-14(17)13-11-7-6-10(2)9-12(11)21-15(13)19-16/h10H,4-9H2,1-3H3.
What are the key properties of N-butyl-4-chloro-N,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-amine?
N-butyl-4-chloro-N,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-amine has a molecular weight of 323.89 g/mol, XLogP of 4.71, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-4-chloro-N,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-amine is sourced from PubChem (CID 82309251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).