1-[[2-(4-methoxyanilino)acetyl]amino]-3-(4-nitrophenyl)thiourea

C16H17N5O4S — CID 8617564

IUPAC1-[[2-(4-methoxyanilino)acetyl]amino]-3-(4-nitrophenyl)thiourea
SMILESCOc1ccc(NCC(=O)NNC(=S)Nc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C16H17N5O4S/c1-25-14-8-4-11(5-9-14)17-10-15(22)19-20-16(26)18-12-2-6-13(7-3-12)21(23)24/h2-9,17H,10H2,1H3,(H,19,22)(H2,18,20,26)
InChIKeyOPXUFRHDMOXSBS-UHFFFAOYSA-N
MW375.41 g/mol
LogP2.03
Rot. Bonds6

About 1-[[2-(4-methoxyanilino)acetyl]amino]-3-(4-nitrophenyl)thiourea

1-[[2-(4-methoxyanilino)acetyl]amino]-3-(4-nitrophenyl)thiourea (PubChem CID 8617564) has the molecular formula C16H17N5O4S and a molecular weight of 375.41 g/mol. Its IUPAC name is 1-[[2-(4-methoxyanilino)acetyl]amino]-3-(4-nitrophenyl)thiourea.

Molecular Properties

Compound Name1-[[2-(4-methoxyanilino)acetyl]amino]-3-(4-nitrophenyl)thiourea
PubChem CID8617564
Molecular FormulaC16H17N5O4S
Molecular Weight375.41 g/mol
Exact Mass375.10
IUPAC Name1-[[2-(4-methoxyanilino)acetyl]amino]-3-(4-nitrophenyl)thiourea
SMILESCOc1ccc(NCC(=O)NNC(=S)Nc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C16H17N5O4S/c1-25-14-8-4-11(5-9-14)17-10-15(22)19-20-16(26)18-12-2-6-13(7-3-12)21(23)24/h2-9,17H,10H2,1H3,(H,19,22)(H2,18,20,26)
InChIKeyOPXUFRHDMOXSBS-UHFFFAOYSA-N
XLogP2.03
TPSA117.56 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.41
LogP ≤ 52.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'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

1-(4-methoxyphenyl)-3-(4-nitrophenyl)thiourea
CID 13237599
1-[[2-(4-methoxyanilino)acetyl]amino]-3-(4-propan-2-ylphenyl)thiourea
CID 8617463
2-(4-methoxyphenyl)-N-[(4-nitrophenyl)carbamothioyl]acetamide
CID 2947308
1-[[2-(4-methoxyanilino)acetyl]amino]-3-(3-methylphenyl)thiourea
CID 8617470
N'-[2-(4-methoxyanilino)acetyl]-2-(methylamino)-5-nitrobenzohydrazide
CID 55463130
2-(4-methoxyphenoxy)-N-[[[2-(4-nitrophenoxy)acetyl]amino]carbamothioyl]acetamide
CID 3307651
1-[[2-(4-methoxyanilino)acetyl]amino]-3-(2-methoxyethyl)thiourea
CID 8617417
1-(3,5-dimethoxyphenyl)-3-(4-nitrophenyl)thiourea
CID 2955660
tert-butyl N-[(4-nitrophenyl)carbamothioylamino]carbamate
CID 7987756
1-[3-(dimethylamino)propanoylamino]-3-(4-methoxyphenyl)thiourea
CID 8682715
N-(4-methoxyphenyl)-4-nitrobenzamide
CID 532159
N-[(4-methoxyphenyl)methyl]-N'-(4-nitrophenyl)oxamide
CID 2889588

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(4-methoxyanilino)acetyl]amino]-3-(4-nitrophenyl)thiourea?
The IUPAC name of 1-[[2-(4-methoxyanilino)acetyl]amino]-3-(4-nitrophenyl)thiourea (CID 8617564) is 1-[[2-(4-methoxyanilino)acetyl]amino]-3-(4-nitrophenyl)thiourea.
What is the SMILES notation for 1-[[2-(4-methoxyanilino)acetyl]amino]-3-(4-nitrophenyl)thiourea?
The canonical SMILES for 1-[[2-(4-methoxyanilino)acetyl]amino]-3-(4-nitrophenyl)thiourea is COc1ccc(NCC(=O)NNC(=S)Nc2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of 1-[[2-(4-methoxyanilino)acetyl]amino]-3-(4-nitrophenyl)thiourea?
The InChIKey is OPXUFRHDMOXSBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5O4S/c1-25-14-8-4-11(5-9-14)17-10-15(22)19-20-16(26)18-12-2-6-13(7-3-12)21(23)24/h2-9,17H,10H2,1H3,(H,19,22)(H2,18,20,26).
What are the key properties of 1-[[2-(4-methoxyanilino)acetyl]amino]-3-(4-nitrophenyl)thiourea?
1-[[2-(4-methoxyanilino)acetyl]amino]-3-(4-nitrophenyl)thiourea has a molecular weight of 375.41 g/mol, XLogP of 2.03, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(4-methoxyanilino)acetyl]amino]-3-(4-nitrophenyl)thiourea is sourced from PubChem (CID 8617564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).