1-(3-chloro-1H-indol-7-yl)-3-cyanothiourea

C10H7ClN4S — CID 25158428

IUPAC1-(3-chloro-1H-indol-7-yl)-3-cyanothiourea
SMILESN#CNC(=S)Nc1cccc2c(Cl)c[nH]c12
InChIInChI=1S/C10H7ClN4S/c11-7-4-13-9-6(7)2-1-3-8(9)15-10(16)14-5-12/h1-4,13H,(H2,14,15,16)
InChIKeyILAVYNPUFUKPLA-UHFFFAOYSA-N
MW250.71 g/mol
LogP2.59
Rot. Bonds1

About 1-(3-chloro-1H-indol-7-yl)-3-cyanothiourea

1-(3-chloro-1H-indol-7-yl)-3-cyanothiourea (PubChem CID 25158428) has the molecular formula C10H7ClN4S and a molecular weight of 250.71 g/mol. Its IUPAC name is 1-(3-chloro-1H-indol-7-yl)-3-cyanothiourea.

Molecular Properties

Compound Name1-(3-chloro-1H-indol-7-yl)-3-cyanothiourea
PubChem CID25158428
Molecular FormulaC10H7ClN4S
Molecular Weight250.71 g/mol
Exact Mass250.01
IUPAC Name1-(3-chloro-1H-indol-7-yl)-3-cyanothiourea
SMILESN#CNC(=S)Nc1cccc2c(Cl)c[nH]c12
InChIInChI=1S/C10H7ClN4S/c11-7-4-13-9-6(7)2-1-3-8(9)15-10(16)14-5-12/h1-4,13H,(H2,14,15,16)
InChIKeyILAVYNPUFUKPLA-UHFFFAOYSA-N
XLogP2.59
TPSA63.64 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.71
LogP ≤ 52.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-(2-chlorophenyl)-3-cyanothiourea
CID 11769784
sodium N'-(3-chloro-1H-indol-7-yl)-N-cyanocarbamimidothioate
CID 25158427
1-(4-chlorophenyl)-3-cyanothiourea
CID 11805994
N-(3-chloro-1H-indol-7-yl)benzenesulfinamide
CID 156886329
3-chloro-7-[[4-(sulfamoylamino)phenyl]sulfamoylamino]-1H-indole
CID 67079891
N-[(3-chloro-1H-indol-7-yl)methyl]hydroxylamine
CID 117286523
4-amino-N-(3-chloro-1H-indol-7-yl)benzenesulfonamide
CID 10268048
N-(3-chloro-1H-indol-7-yl)-6-oxo-1H-pyridine-3-sulfonamide
CID 22228579
4-[(3-chloro-1H-indol-7-yl)amino]sulfanylbenzenesulfonamide
CID 169181732
2-(7-chloro-1H-indol-3-yl)acetonitrile
CID 10559597
N-(3-chloro-1H-indol-7-yl)-1,2-thiazole-4-sulfonamide
CID 171055487
4-aminosulfanyl-N-(3-chloro-1H-indol-7-yl)benzenesulfonamide
CID 147916945

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-1H-indol-7-yl)-3-cyanothiourea?
The IUPAC name of 1-(3-chloro-1H-indol-7-yl)-3-cyanothiourea (CID 25158428) is 1-(3-chloro-1H-indol-7-yl)-3-cyanothiourea.
What is the SMILES notation for 1-(3-chloro-1H-indol-7-yl)-3-cyanothiourea?
The canonical SMILES for 1-(3-chloro-1H-indol-7-yl)-3-cyanothiourea is N#CNC(=S)Nc1cccc2c(Cl)c[nH]c12.
What is the InChIKey of 1-(3-chloro-1H-indol-7-yl)-3-cyanothiourea?
The InChIKey is ILAVYNPUFUKPLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7ClN4S/c11-7-4-13-9-6(7)2-1-3-8(9)15-10(16)14-5-12/h1-4,13H,(H2,14,15,16).
What are the key properties of 1-(3-chloro-1H-indol-7-yl)-3-cyanothiourea?
1-(3-chloro-1H-indol-7-yl)-3-cyanothiourea has a molecular weight of 250.71 g/mol, XLogP of 2.59, 1 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-1H-indol-7-yl)-3-cyanothiourea is sourced from PubChem (CID 25158428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).