1-(2-chlorophenyl)-3-(1H-indazol-6-yl)thiourea

C14H11ClN4S — CID 2396750

IUPAC1-(2-chlorophenyl)-3-(1H-indazol-6-yl)thiourea
SMILESS=C(Nc1ccc2cn[nH]c2c1)Nc1ccccc1Cl
InChIInChI=1S/C14H11ClN4S/c15-11-3-1-2-4-12(11)18-14(20)17-10-6-5-9-8-16-19-13(9)7-10/h1-8H,(H,16,19)(H2,17,18,20)
InChIKeyIDTIHQDTJOBAQE-UHFFFAOYSA-N
MW302.79 g/mol
LogP4.03
Rot. Bonds2

About 1-(2-chlorophenyl)-3-(1H-indazol-6-yl)thiourea

1-(2-chlorophenyl)-3-(1H-indazol-6-yl)thiourea (PubChem CID 2396750) has the molecular formula C14H11ClN4S and a molecular weight of 302.79 g/mol. Its IUPAC name is 1-(2-chlorophenyl)-3-(1H-indazol-6-yl)thiourea.

Molecular Properties

Compound Name1-(2-chlorophenyl)-3-(1H-indazol-6-yl)thiourea
PubChem CID2396750
Molecular FormulaC14H11ClN4S
Molecular Weight302.79 g/mol
Exact Mass302.04
IUPAC Name1-(2-chlorophenyl)-3-(1H-indazol-6-yl)thiourea
SMILESS=C(Nc1ccc2cn[nH]c2c1)Nc1ccccc1Cl
InChIInChI=1S/C14H11ClN4S/c15-11-3-1-2-4-12(11)18-14(20)17-10-6-5-9-8-16-19-13(9)7-10/h1-8H,(H,16,19)(H2,17,18,20)
InChIKeyIDTIHQDTJOBAQE-UHFFFAOYSA-N
XLogP4.03
TPSA52.74 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.79
LogP ≤ 54.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N,N'-Di(1H-indazol-6-yl)thiourea
CID 3003797
1-{[4-(azepan-1-yl)-2-chlorophenyl]methyl}-3-1H-indazol-4-ylurea
CID 16749244
N-(1H-indazol-6-yl)thiourea
CID 2764168
1-(1H-indazol-6-yl)-3-prop-2-enylthiourea
CID 2396742
1-(1H-indazol-6-yl)-3-phenylthiourea
CID 2396745
1-(2,4-dichlorophenyl)-3-(1H-indazol-6-yl)thiourea
CID 2396755
N-allyl-N'-(1H-indazol-4-yl)thiourea
CID 2768371
1-(1H-indazol-6-yl)-3-(4-propan-2-ylphenyl)thiourea
CID 4536543
1-(4-chlorophenyl)-3-(1H-indazol-6-yl)thiourea
CID 2396811
N-(1H-indazol-4-yl)thiourea
CID 3751694
1-(3-chlorophenyl)-3-(1H-indazol-6-yl)thiourea
CID 2396743
1-butyl-3-(1H-indazol-6-yl)thiourea
CID 2396753

Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorophenyl)-3-(1H-indazol-6-yl)thiourea?
The IUPAC name of 1-(2-chlorophenyl)-3-(1H-indazol-6-yl)thiourea (CID 2396750) is 1-(2-chlorophenyl)-3-(1H-indazol-6-yl)thiourea.
What is the SMILES notation for 1-(2-chlorophenyl)-3-(1H-indazol-6-yl)thiourea?
The canonical SMILES for 1-(2-chlorophenyl)-3-(1H-indazol-6-yl)thiourea is S=C(Nc1ccc2cn[nH]c2c1)Nc1ccccc1Cl.
What is the InChIKey of 1-(2-chlorophenyl)-3-(1H-indazol-6-yl)thiourea?
The InChIKey is IDTIHQDTJOBAQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClN4S/c15-11-3-1-2-4-12(11)18-14(20)17-10-6-5-9-8-16-19-13(9)7-10/h1-8H,(H,16,19)(H2,17,18,20).
What are the key properties of 1-(2-chlorophenyl)-3-(1H-indazol-6-yl)thiourea?
1-(2-chlorophenyl)-3-(1H-indazol-6-yl)thiourea has a molecular weight of 302.79 g/mol, XLogP of 4.03, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chlorophenyl)-3-(1H-indazol-6-yl)thiourea is sourced from PubChem (CID 2396750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).