2-chloro-[1]benzothiolo[3,2-d]pyrimidin-4-amine

C10H6ClN3S — CID 130222145

IUPAC2-chloro-[1]benzothiolo[3,2-d]pyrimidin-4-amine
SMILESNc1nc(Cl)nc2c1sc1ccccc12
InChIInChI=1S/C10H6ClN3S/c11-10-13-7-5-3-1-2-4-6(5)15-8(7)9(12)14-10/h1-4H,(H2,12,13,14)
InChIKeyYGHPKVLSBBUUPH-UHFFFAOYSA-N
MW235.70 g/mol
LogP3.08
Rot. Bonds

About 2-chloro-[1]benzothiolo[3,2-d]pyrimidin-4-amine

2-chloro-[1]benzothiolo[3,2-d]pyrimidin-4-amine (PubChem CID 130222145) has the molecular formula C10H6ClN3S and a molecular weight of 235.70 g/mol. Its IUPAC name is 2-chloro-[1]benzothiolo[3,2-d]pyrimidin-4-amine.

Molecular Properties

Compound Name2-chloro-[1]benzothiolo[3,2-d]pyrimidin-4-amine
PubChem CID130222145
Molecular FormulaC10H6ClN3S
Molecular Weight235.70 g/mol
Exact Mass235.00
IUPAC Name2-chloro-[1]benzothiolo[3,2-d]pyrimidin-4-amine
SMILESNc1nc(Cl)nc2c1sc1ccccc12
InChIInChI=1S/C10H6ClN3S/c11-10-13-7-5-3-1-2-4-6(5)15-8(7)9(12)14-10/h1-4H,(H2,12,13,14)
InChIKeyYGHPKVLSBBUUPH-UHFFFAOYSA-N
XLogP3.08
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.70
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-chloro-4-dibenzothiophen-4-yl-[1]benzothiolo[3,2-d]pyrimidine
CID 118544011
2-chloro-4-(4-phenylnaphthalen-1-yl)-[1]benzothiolo[3,2-d]pyrimidine
CID 118544075
4-(2-bromophenyl)-2-chloro-[1]benzothiolo[3,2-d]pyrimidine
CID 122490049
methyl 2-[(2-chloro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)amino]acetate
CID 95929140
24-(2-chloro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene
CID 130222384
4-methylsulfanyl-[1]benzothiolo[3,2-d]pyrimidin-2-amine
CID 820647
4-chloro-2-phenyl-[1]benzothiolo[3,2-b]pyridine
CID 90196949
9-(2-chloro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)-24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaene
CID 130222435
4-chloro-2-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 170212449
4-chloro-[1]benzothiolo[3,2-d]pyrimidine
CID 821835
2-fluoro-4-methyl-[1]benzothiolo[3,2-d]pyrimidine
CID 118245250
2-chloro-4-(9,9-dimethylfluoren-2-yl)-[1]benzothiolo[3,2-d]pyrimidine
CID 126718718

Frequently Asked Questions

What is the IUPAC name of 2-chloro-[1]benzothiolo[3,2-d]pyrimidin-4-amine?
The IUPAC name of 2-chloro-[1]benzothiolo[3,2-d]pyrimidin-4-amine (CID 130222145) is 2-chloro-[1]benzothiolo[3,2-d]pyrimidin-4-amine.
What is the SMILES notation for 2-chloro-[1]benzothiolo[3,2-d]pyrimidin-4-amine?
The canonical SMILES for 2-chloro-[1]benzothiolo[3,2-d]pyrimidin-4-amine is Nc1nc(Cl)nc2c1sc1ccccc12.
What is the InChIKey of 2-chloro-[1]benzothiolo[3,2-d]pyrimidin-4-amine?
The InChIKey is YGHPKVLSBBUUPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6ClN3S/c11-10-13-7-5-3-1-2-4-6(5)15-8(7)9(12)14-10/h1-4H,(H2,12,13,14).
What are the key properties of 2-chloro-[1]benzothiolo[3,2-d]pyrimidin-4-amine?
2-chloro-[1]benzothiolo[3,2-d]pyrimidin-4-amine has a molecular weight of 235.70 g/mol, XLogP of 3.08, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-[1]benzothiolo[3,2-d]pyrimidin-4-amine is sourced from PubChem (CID 130222145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).