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

C17H16N6O3S — CID 139214177

IUPAC1-(4-methylphenyl)-3-[[2-(5-nitroindazol-1-yl)acetyl]amino]thiourea
SMILESCc1ccc(NC(=S)NNC(=O)Cn2ncc3cc([N+](=O)[O-])ccc32)cc1
InChIInChI=1S/C17H16N6O3S/c1-11-2-4-13(5-3-11)19-17(27)21-20-16(24)10-22-15-7-6-14(23(25)26)8-12(15)9-18-22/h2-9H,10H2,1H3,(H,20,24)(H2,19,21,27)
InChIKeyKLSKSVGZQPUTIA-UHFFFAOYSA-N
MW384.42 g/mol
LogP2.27
Rot. Bonds4

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

1-(4-methylphenyl)-3-[[2-(5-nitroindazol-1-yl)acetyl]amino]thiourea (PubChem CID 139214177) has the molecular formula C17H16N6O3S and a molecular weight of 384.42 g/mol. Its IUPAC name is 1-(4-methylphenyl)-3-[[2-(5-nitroindazol-1-yl)acetyl]amino]thiourea.

Molecular Properties

Compound Name1-(4-methylphenyl)-3-[[2-(5-nitroindazol-1-yl)acetyl]amino]thiourea
PubChem CID139214177
Molecular FormulaC17H16N6O3S
Molecular Weight384.42 g/mol
Exact Mass384.10
IUPAC Name1-(4-methylphenyl)-3-[[2-(5-nitroindazol-1-yl)acetyl]amino]thiourea
SMILESCc1ccc(NC(=S)NNC(=O)Cn2ncc3cc([N+](=O)[O-])ccc32)cc1
InChIInChI=1S/C17H16N6O3S/c1-11-2-4-13(5-3-11)19-17(27)21-20-16(24)10-22-15-7-6-14(23(25)26)8-12(15)9-18-22/h2-9H,10H2,1H3,(H,20,24)(H2,19,21,27)
InChIKeyKLSKSVGZQPUTIA-UHFFFAOYSA-N
XLogP2.27
TPSA114.12 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.42
LogP ≤ 52.27
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
N-[2-[4-(dimethylamino)phenyl]-4-oxo-1,3-thiazolidin-3-yl]-2-(5-nitroindazol-1-yl)acetamide
CID 46932983
2-(5-Nitroindazol-1-yl)acetohydrazide
CID 46934769
N-[(E)-benzylideneamino]-2-(5-nitroindazol-1-yl)acetamide
CID 46934918
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
2-(5-nitroindazol-1-yl)-N-[2-(2-nitrophenyl)-4-oxo-1,3-thiazolidin-3-yl]acetamide
CID 46935202
2-(5-nitroindazol-1-yl)-N-[2-(3-nitrophenyl)-4-oxo-1,3-thiazolidin-3-yl]acetamide
CID 46935203
N-(4-methylphenyl)-5-[(5-nitroindazol-1-yl)methyl]-1,3,4-thiadiazol-2-amine
CID 71654491

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)-3-[[2-(5-nitroindazol-1-yl)acetyl]amino]thiourea?
The IUPAC name of 1-(4-methylphenyl)-3-[[2-(5-nitroindazol-1-yl)acetyl]amino]thiourea (CID 139214177) is 1-(4-methylphenyl)-3-[[2-(5-nitroindazol-1-yl)acetyl]amino]thiourea.
What is the SMILES notation for 1-(4-methylphenyl)-3-[[2-(5-nitroindazol-1-yl)acetyl]amino]thiourea?
The canonical SMILES for 1-(4-methylphenyl)-3-[[2-(5-nitroindazol-1-yl)acetyl]amino]thiourea is Cc1ccc(NC(=S)NNC(=O)Cn2ncc3cc([N+](=O)[O-])ccc32)cc1.
What is the InChIKey of 1-(4-methylphenyl)-3-[[2-(5-nitroindazol-1-yl)acetyl]amino]thiourea?
The InChIKey is KLSKSVGZQPUTIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N6O3S/c1-11-2-4-13(5-3-11)19-17(27)21-20-16(24)10-22-15-7-6-14(23(25)26)8-12(15)9-18-22/h2-9H,10H2,1H3,(H,20,24)(H2,19,21,27).
What are the key properties of 1-(4-methylphenyl)-3-[[2-(5-nitroindazol-1-yl)acetyl]amino]thiourea?
1-(4-methylphenyl)-3-[[2-(5-nitroindazol-1-yl)acetyl]amino]thiourea has a molecular weight of 384.42 g/mol, XLogP of 2.27, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)-3-[[2-(5-nitroindazol-1-yl)acetyl]amino]thiourea is sourced from PubChem (CID 139214177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).