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

C14H18ClN3S — CID 82066557

IUPAC2-chloro-7-methyl-N-propyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
SMILESCCCNc1nc(Cl)nc2sc3c(c12)CCC(C)C3
InChIInChI=1S/C14H18ClN3S/c1-3-6-16-12-11-9-5-4-8(2)7-10(9)19-13(11)18-14(15)17-12/h8H,3-7H2,1-2H3,(H,16,17,18)
InChIKeyBECIKFNOVOPXNK-UHFFFAOYSA-N
MW295.84 g/mol
LogP4.29
Rot. Bonds3

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

2-chloro-7-methyl-N-propyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine (PubChem CID 82066557) has the molecular formula C14H18ClN3S and a molecular weight of 295.84 g/mol. Its IUPAC name is 2-chloro-7-methyl-N-propyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name2-chloro-7-methyl-N-propyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
PubChem CID82066557
Molecular FormulaC14H18ClN3S
Molecular Weight295.84 g/mol
Exact Mass295.09
IUPAC Name2-chloro-7-methyl-N-propyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
SMILESCCCNc1nc(Cl)nc2sc3c(c12)CCC(C)C3
InChIInChI=1S/C14H18ClN3S/c1-3-6-16-12-11-9-5-4-8(2)7-10(9)19-13(11)18-14(15)17-12/h8H,3-7H2,1-2H3,(H,16,17,18)
InChIKeyBECIKFNOVOPXNK-UHFFFAOYSA-N
XLogP4.29
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.84
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

2-chloro-N-propyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 82066231
2-chloro-7-methyl-N-propan-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 82066558
N-(10-chloro-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-N',N'-diethylethane-1,2-diamine
CID 82066525
(7R)-7-methyl-N-(2-morpholin-4-ylethyl)-2-(morpholin-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 9282510
dimethyl-[2-[[(7R)-7-methyl-2-pyridin-3-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]ethyl]azanium
CID 9280748
10-tert-butyl-N-propyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 63486943
N',N'-dimethyl-N-[(7R)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]ethane-1,2-diamine
CID 9280709
N-butyl-4-chloro-N,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-amine
CID 82309251
1-[2-[(2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]ethyl]triazole-4-carboxylic acid
CID 138003023
N,2-dipropyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 63485548
4-[[(7S)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]butanoate
CID 7174307
N-[2-[[(7S)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]ethyl]cyclopropanecarboxamide
CID 32956182

Frequently Asked Questions

What is the IUPAC name of 2-chloro-7-methyl-N-propyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of 2-chloro-7-methyl-N-propyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine (CID 82066557) is 2-chloro-7-methyl-N-propyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 2-chloro-7-methyl-N-propyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 2-chloro-7-methyl-N-propyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine is CCCNc1nc(Cl)nc2sc3c(c12)CCC(C)C3.
What is the InChIKey of 2-chloro-7-methyl-N-propyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
The InChIKey is BECIKFNOVOPXNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN3S/c1-3-6-16-12-11-9-5-4-8(2)7-10(9)19-13(11)18-14(15)17-12/h8H,3-7H2,1-2H3,(H,16,17,18).
What are the key properties of 2-chloro-7-methyl-N-propyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
2-chloro-7-methyl-N-propyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine has a molecular weight of 295.84 g/mol, XLogP of 4.29, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-7-methyl-N-propyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 82066557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).