4-(2-chloroanilino)-1,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidine-2-thione

C12H11ClN4S — CID 117101612

IUPAC4-(2-chloroanilino)-1,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidine-2-thione
SMILESS=c1nc(Nc2ccccc2Cl)c2c([nH]1)CNC2
InChIInChI=1S/C12H11ClN4S/c13-8-3-1-2-4-9(8)15-11-7-5-14-6-10(7)16-12(18)17-11/h1-4,14H,5-6H2,(H2,15,16,17,18)
InChIKeyNDGKZWDBOBHURD-UHFFFAOYSA-N
MW278.77 g/mol
LogP3.14
Rot. Bonds2

About 4-(2-chloroanilino)-1,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidine-2-thione

4-(2-chloroanilino)-1,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidine-2-thione (PubChem CID 117101612) has the molecular formula C12H11ClN4S and a molecular weight of 278.77 g/mol. Its IUPAC name is 4-(2-chloroanilino)-1,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidine-2-thione.

Molecular Properties

Compound Name4-(2-chloroanilino)-1,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidine-2-thione
PubChem CID117101612
Molecular FormulaC12H11ClN4S
Molecular Weight278.77 g/mol
Exact Mass278.04
IUPAC Name4-(2-chloroanilino)-1,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidine-2-thione
SMILESS=c1nc(Nc2ccccc2Cl)c2c([nH]1)CNC2
InChIInChI=1S/C12H11ClN4S/c13-8-3-1-2-4-9(8)15-11-7-5-14-6-10(7)16-12(18)17-11/h1-4,14H,5-6H2,(H2,15,16,17,18)
InChIKeyNDGKZWDBOBHURD-UHFFFAOYSA-N
XLogP3.14
TPSA52.74 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.77
LogP ≤ 53.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(2-bromoanilino)-1,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidine-2-thione
CID 117101614
4-(benzylamino)-1,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidine-2-thione
CID 117101632
N-(2-chlorophenyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-amine
CID 117101406
2-chloro-N-(2-fluorophenyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-amine
CID 117101449
4-chloro-N-(2-chlorophenyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-amine
CID 117101094
2-(2-chloroanilino)-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one
CID 136965778
2-N-(2-chlorophenyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine-2,4-diamine
CID 117101112
2-N,4-N-bis(2-chlorophenyl)-5-methylpyrimidine-2,4-diamine
CID 5271601
4-N,6-N-bis(2-chlorophenyl)pyrimidine-4,5,6-triamine
CID 19147893
N-(2-chlorophenyl)-1H-benzimidazol-2-amine
CID 4088446
2-[(2-methoxy-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl)amino]phenol
CID 117101530
1-[6-(2-chloroanilino)-2-phenyl-4-sulfanylidene-1H-pyrimidin-5-yl]ethanone
CID 2828197

Frequently Asked Questions

What is the IUPAC name of 4-(2-chloroanilino)-1,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidine-2-thione?
The IUPAC name of 4-(2-chloroanilino)-1,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidine-2-thione (CID 117101612) is 4-(2-chloroanilino)-1,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidine-2-thione.
What is the SMILES notation for 4-(2-chloroanilino)-1,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidine-2-thione?
The canonical SMILES for 4-(2-chloroanilino)-1,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidine-2-thione is S=c1nc(Nc2ccccc2Cl)c2c([nH]1)CNC2.
What is the InChIKey of 4-(2-chloroanilino)-1,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidine-2-thione?
The InChIKey is NDGKZWDBOBHURD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN4S/c13-8-3-1-2-4-9(8)15-11-7-5-14-6-10(7)16-12(18)17-11/h1-4,14H,5-6H2,(H2,15,16,17,18).
What are the key properties of 4-(2-chloroanilino)-1,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidine-2-thione?
4-(2-chloroanilino)-1,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidine-2-thione has a molecular weight of 278.77 g/mol, XLogP of 3.14, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloroanilino)-1,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidine-2-thione is sourced from PubChem (CID 117101612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).