1-[[2-(5-nitroindazol-1-yl)acetyl]amino]-3-phenylthiourea

C16H14N6O3S — CID 139214176

IUPAC1-[[2-(5-nitroindazol-1-yl)acetyl]amino]-3-phenylthiourea
SMILESO=C(Cn1ncc2cc([N+](=O)[O-])ccc21)NNC(=S)Nc1ccccc1
InChIInChI=1S/C16H14N6O3S/c23-15(19-20-16(26)18-12-4-2-1-3-5-12)10-21-14-7-6-13(22(24)25)8-11(14)9-17-21/h1-9H,10H2,(H,19,23)(H2,18,20,26)
InChIKeyKDPUFSQRQDCNQU-UHFFFAOYSA-N
MW370.39 g/mol
LogP1.96
Rot. Bonds4

About 1-[[2-(5-nitroindazol-1-yl)acetyl]amino]-3-phenylthiourea

1-[[2-(5-nitroindazol-1-yl)acetyl]amino]-3-phenylthiourea (PubChem CID 139214176) has the molecular formula C16H14N6O3S and a molecular weight of 370.39 g/mol. Its IUPAC name is 1-[[2-(5-nitroindazol-1-yl)acetyl]amino]-3-phenylthiourea.

Molecular Properties

Compound Name1-[[2-(5-nitroindazol-1-yl)acetyl]amino]-3-phenylthiourea
PubChem CID139214176
Molecular FormulaC16H14N6O3S
Molecular Weight370.39 g/mol
Exact Mass370.08
IUPAC Name1-[[2-(5-nitroindazol-1-yl)acetyl]amino]-3-phenylthiourea
SMILESO=C(Cn1ncc2cc([N+](=O)[O-])ccc21)NNC(=S)Nc1ccccc1
InChIInChI=1S/C16H14N6O3S/c23-15(19-20-16(26)18-12-4-2-1-3-5-12)10-21-14-7-6-13(22(24)25)8-11(14)9-17-21/h1-9H,10H2,(H,19,23)(H2,18,20,26)
InChIKeyKDPUFSQRQDCNQU-UHFFFAOYSA-N
XLogP1.96
TPSA114.12 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.39
LogP ≤ 51.96
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

N-[2-(4-methylphenyl)-4-oxo-1,3-thiazolidin-3-yl]-2-(5-nitroindazol-1-yl)acetamide
CID 46932982
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
N-[(E)-(2-bromophenyl)methylideneamino]-2-(5-nitroindazol-1-yl)acetamide
CID 46934922
N-[(E)-(3-bromophenyl)methylideneamino]-2-(5-nitroindazol-1-yl)acetamide
CID 46934923
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-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-2-(5-nitroindazol-1-yl)acetamide
CID 46935059
2-(5-nitroindazol-1-yl)-N-(4-oxo-2-phenyl-1,3-thiazolidin-3-yl)acetamide
CID 46935060

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(5-nitroindazol-1-yl)acetyl]amino]-3-phenylthiourea?
The IUPAC name of 1-[[2-(5-nitroindazol-1-yl)acetyl]amino]-3-phenylthiourea (CID 139214176) is 1-[[2-(5-nitroindazol-1-yl)acetyl]amino]-3-phenylthiourea.
What is the SMILES notation for 1-[[2-(5-nitroindazol-1-yl)acetyl]amino]-3-phenylthiourea?
The canonical SMILES for 1-[[2-(5-nitroindazol-1-yl)acetyl]amino]-3-phenylthiourea is O=C(Cn1ncc2cc([N+](=O)[O-])ccc21)NNC(=S)Nc1ccccc1.
What is the InChIKey of 1-[[2-(5-nitroindazol-1-yl)acetyl]amino]-3-phenylthiourea?
The InChIKey is KDPUFSQRQDCNQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N6O3S/c23-15(19-20-16(26)18-12-4-2-1-3-5-12)10-21-14-7-6-13(22(24)25)8-11(14)9-17-21/h1-9H,10H2,(H,19,23)(H2,18,20,26).
What are the key properties of 1-[[2-(5-nitroindazol-1-yl)acetyl]amino]-3-phenylthiourea?
1-[[2-(5-nitroindazol-1-yl)acetyl]amino]-3-phenylthiourea has a molecular weight of 370.39 g/mol, XLogP of 1.96, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(5-nitroindazol-1-yl)acetyl]amino]-3-phenylthiourea is sourced from PubChem (CID 139214176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).