1-(4-chlorophenyl)-3-[[2-(5-nitroindazol-1-yl)acetyl]amino]thiourea

C16H13ClN6O3S — CID 139214180

IUPAC1-(4-chlorophenyl)-3-[[2-(5-nitroindazol-1-yl)acetyl]amino]thiourea
SMILESO=C(Cn1ncc2cc([N+](=O)[O-])ccc21)NNC(=S)Nc1ccc(Cl)cc1
InChIInChI=1S/C16H13ClN6O3S/c17-11-1-3-12(4-2-11)19-16(27)21-20-15(24)9-22-14-6-5-13(23(25)26)7-10(14)8-18-22/h1-8H,9H2,(H,20,24)(H2,19,21,27)
InChIKeyVXONCFMTWODFLV-UHFFFAOYSA-N
MW404.84 g/mol
LogP2.62
Rot. Bonds4

About 1-(4-chlorophenyl)-3-[[2-(5-nitroindazol-1-yl)acetyl]amino]thiourea

1-(4-chlorophenyl)-3-[[2-(5-nitroindazol-1-yl)acetyl]amino]thiourea (PubChem CID 139214180) has the molecular formula C16H13ClN6O3S and a molecular weight of 404.84 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-[[2-(5-nitroindazol-1-yl)acetyl]amino]thiourea.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-[[2-(5-nitroindazol-1-yl)acetyl]amino]thiourea
PubChem CID139214180
Molecular FormulaC16H13ClN6O3S
Molecular Weight404.84 g/mol
Exact Mass404.05
IUPAC Name1-(4-chlorophenyl)-3-[[2-(5-nitroindazol-1-yl)acetyl]amino]thiourea
SMILESO=C(Cn1ncc2cc([N+](=O)[O-])ccc21)NNC(=S)Nc1ccc(Cl)cc1
InChIInChI=1S/C16H13ClN6O3S/c17-11-1-3-12(4-2-11)19-16(27)21-20-15(24)9-22-14-6-5-13(23(25)26)7-10(14)8-18-22/h1-8H,9H2,(H,20,24)(H2,19,21,27)
InChIKeyVXONCFMTWODFLV-UHFFFAOYSA-N
XLogP2.62
TPSA114.12 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.84
LogP ≤ 52.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-(5-Nitroindazol-1-yl)acetohydrazide
CID 46934769
N-[(E)-benzylideneamino]-2-(5-nitroindazol-1-yl)acetamide
CID 46934918
N-[(E)-(2-chlorophenyl)methylideneamino]-2-(5-nitroindazol-1-yl)acetamide
CID 46934920
N-[(E)-(4-chlorophenyl)methylideneamino]-2-(5-nitroindazol-1-yl)acetamide
CID 46934921
2-(5-nitroindazol-1-yl)-N-[(E)-(2-nitrophenyl)methylideneamino]acetamide
CID 46934924
2-(5-nitroindazol-1-yl)-N-[(E)-(3-nitrophenyl)methylideneamino]acetamide
CID 46935055
N-[(E)-(4-methylphenyl)methylideneamino]-2-(5-nitroindazol-1-yl)acetamide
CID 46935058
N-[2-(2-chlorophenyl)-4-oxo-1,3-thiazolidin-3-yl]-2-(5-nitroindazol-1-yl)acetamide
CID 46935198
N-[2-(4-chlorophenyl)-4-oxo-1,3-thiazolidin-3-yl]-2-(5-nitroindazol-1-yl)acetamide
CID 46935199
N-(4-chlorophenyl)-5-[(5-nitroindazol-1-yl)methyl]-1,3,4-thiadiazol-2-amine
CID 71654652
1-[[2-(5-Nitroindazol-1-yl)acetyl]amino]-3-phenylthiourea
CID 139214176
1-(4-Methylphenyl)-3-[[2-(5-nitroindazol-1-yl)acetyl]amino]thiourea
CID 139214177

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-[[2-(5-nitroindazol-1-yl)acetyl]amino]thiourea?
The IUPAC name of 1-(4-chlorophenyl)-3-[[2-(5-nitroindazol-1-yl)acetyl]amino]thiourea (CID 139214180) is 1-(4-chlorophenyl)-3-[[2-(5-nitroindazol-1-yl)acetyl]amino]thiourea.
What is the SMILES notation for 1-(4-chlorophenyl)-3-[[2-(5-nitroindazol-1-yl)acetyl]amino]thiourea?
The canonical SMILES for 1-(4-chlorophenyl)-3-[[2-(5-nitroindazol-1-yl)acetyl]amino]thiourea is O=C(Cn1ncc2cc([N+](=O)[O-])ccc21)NNC(=S)Nc1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-3-[[2-(5-nitroindazol-1-yl)acetyl]amino]thiourea?
The InChIKey is VXONCFMTWODFLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN6O3S/c17-11-1-3-12(4-2-11)19-16(27)21-20-15(24)9-22-14-6-5-13(23(25)26)7-10(14)8-18-22/h1-8H,9H2,(H,20,24)(H2,19,21,27).
What are the key properties of 1-(4-chlorophenyl)-3-[[2-(5-nitroindazol-1-yl)acetyl]amino]thiourea?
1-(4-chlorophenyl)-3-[[2-(5-nitroindazol-1-yl)acetyl]amino]thiourea has a molecular weight of 404.84 g/mol, XLogP of 2.62, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-[[2-(5-nitroindazol-1-yl)acetyl]amino]thiourea is sourced from PubChem (CID 139214180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).