1-(2-methoxy-4-nitrophenyl)-3-[(1-methylindole-3-carbonyl)amino]thiourea

C18H17N5O4S — CID 3836810

IUPAC1-(2-methoxy-4-nitrophenyl)-3-[(1-methylindole-3-carbonyl)amino]thiourea
SMILESCOc1cc([N+](=O)[O-])ccc1NC(=S)NNC(=O)c1cn(C)c2ccccc12
InChIInChI=1S/C18H17N5O4S/c1-22-10-13(12-5-3-4-6-15(12)22)17(24)20-21-18(28)19-14-8-7-11(23(25)26)9-16(14)27-2/h3-10H,1-2H3,(H,20,24)(H2,19,21,28)
InChIKeyPDYFLISVUNACEA-UHFFFAOYSA-N
MW399.43 g/mol
LogP2.73
Rot. Bonds4

About 1-(2-methoxy-4-nitrophenyl)-3-[(1-methylindole-3-carbonyl)amino]thiourea

1-(2-methoxy-4-nitrophenyl)-3-[(1-methylindole-3-carbonyl)amino]thiourea (PubChem CID 3836810) has the molecular formula C18H17N5O4S and a molecular weight of 399.43 g/mol. Its IUPAC name is 1-(2-methoxy-4-nitrophenyl)-3-[(1-methylindole-3-carbonyl)amino]thiourea.

Molecular Properties

Compound Name1-(2-methoxy-4-nitrophenyl)-3-[(1-methylindole-3-carbonyl)amino]thiourea
PubChem CID3836810
Molecular FormulaC18H17N5O4S
Molecular Weight399.43 g/mol
Exact Mass399.10
IUPAC Name1-(2-methoxy-4-nitrophenyl)-3-[(1-methylindole-3-carbonyl)amino]thiourea
SMILESCOc1cc([N+](=O)[O-])ccc1NC(=S)NNC(=O)c1cn(C)c2ccccc12
InChIInChI=1S/C18H17N5O4S/c1-22-10-13(12-5-3-4-6-15(12)22)17(24)20-21-18(28)19-14-8-7-11(23(25)26)9-16(14)27-2/h3-10H,1-2H3,(H,20,24)(H2,19,21,28)
InChIKeyPDYFLISVUNACEA-UHFFFAOYSA-N
XLogP2.73
TPSA110.46 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.43
LogP ≤ 52.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_urea_C(9)', '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-(3,3-diphenylpropanoylamino)-3-(2-methoxy-4-nitrophenyl)thiourea
CID 3770997
1-(4-bromo-2-chlorophenyl)-3-[(1-methylindole-3-carbonyl)amino]thiourea
CID 2208401
2-bromo-N-[(2-methoxy-4-nitrophenyl)carbamothioyl]benzamide
CID 2897203
1-(2-methoxy-4-nitrophenyl)-3-[(2-pyrrol-1-ylbenzoyl)amino]urea
CID 17269758
1-(2-methoxy-4-nitrophenyl)-3-[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]thiourea
CID 40655251
5-bromo-2-methoxy-N-[(2-methoxy-4-nitrophenyl)carbamothioyl]benzamide
CID 2898800
N'-(2,4-dimethoxybenzoyl)-1-methylindole-3-carbohydrazide
CID 40717267
N-[2-[2-(1-methylindole-3-carbonyl)hydrazinyl]-2-oxoethyl]-3-nitrobenzamide
CID 24554224
2,6-dimethoxy-N-(2-methoxy-4-nitrophenyl)benzamide
CID 4285710
2-fluoro-N-(2-methoxy-4-nitrophenyl)benzamide
CID 2885825
N-(2-methoxy-5-methylphenyl)-1-methylindole-3-carboxamide
CID 9208634
1-methyl-5-nitro-N-phenylindole-3-carboxamide
CID 19375024

Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxy-4-nitrophenyl)-3-[(1-methylindole-3-carbonyl)amino]thiourea?
The IUPAC name of 1-(2-methoxy-4-nitrophenyl)-3-[(1-methylindole-3-carbonyl)amino]thiourea (CID 3836810) is 1-(2-methoxy-4-nitrophenyl)-3-[(1-methylindole-3-carbonyl)amino]thiourea.
What is the SMILES notation for 1-(2-methoxy-4-nitrophenyl)-3-[(1-methylindole-3-carbonyl)amino]thiourea?
The canonical SMILES for 1-(2-methoxy-4-nitrophenyl)-3-[(1-methylindole-3-carbonyl)amino]thiourea is COc1cc([N+](=O)[O-])ccc1NC(=S)NNC(=O)c1cn(C)c2ccccc12.
What is the InChIKey of 1-(2-methoxy-4-nitrophenyl)-3-[(1-methylindole-3-carbonyl)amino]thiourea?
The InChIKey is PDYFLISVUNACEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O4S/c1-22-10-13(12-5-3-4-6-15(12)22)17(24)20-21-18(28)19-14-8-7-11(23(25)26)9-16(14)27-2/h3-10H,1-2H3,(H,20,24)(H2,19,21,28).
What are the key properties of 1-(2-methoxy-4-nitrophenyl)-3-[(1-methylindole-3-carbonyl)amino]thiourea?
1-(2-methoxy-4-nitrophenyl)-3-[(1-methylindole-3-carbonyl)amino]thiourea has a molecular weight of 399.43 g/mol, XLogP of 2.73, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxy-4-nitrophenyl)-3-[(1-methylindole-3-carbonyl)amino]thiourea is sourced from PubChem (CID 3836810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).