1-[[2-[(1-amino-2-chloroethylidene)amino]benzoyl]amino]-3-(4-methoxyphenyl)thiourea

C17H18ClN5O2S — CID 169368849

IUPAC1-[[2-[(1-amino-2-chloroethylidene)amino]benzoyl]amino]-3-(4-methoxyphenyl)thiourea
SMILESCOc1ccc(NC(=S)NNC(=O)c2ccccc2/N=C(/N)CCl)cc1
InChIInChI=1S/C17H18ClN5O2S/c1-25-12-8-6-11(7-9-12)20-17(26)23-22-16(24)13-4-2-3-5-14(13)21-15(19)10-18/h2-9H,10H2,1H3,(H2,19,21)(H,22,24)(H2,20,23,26)
InChIKeyXKZGMOPHJPEPKA-UHFFFAOYSA-N
MW391.88 g/mol
LogP2.55
Rot. Bonds5

About 1-[[2-[(1-amino-2-chloroethylidene)amino]benzoyl]amino]-3-(4-methoxyphenyl)thiourea

1-[[2-[(1-amino-2-chloroethylidene)amino]benzoyl]amino]-3-(4-methoxyphenyl)thiourea (PubChem CID 169368849) has the molecular formula C17H18ClN5O2S and a molecular weight of 391.88 g/mol. Its IUPAC name is 1-[[2-[(1-amino-2-chloroethylidene)amino]benzoyl]amino]-3-(4-methoxyphenyl)thiourea.

Molecular Properties

Compound Name1-[[2-[(1-amino-2-chloroethylidene)amino]benzoyl]amino]-3-(4-methoxyphenyl)thiourea
PubChem CID169368849
Molecular FormulaC17H18ClN5O2S
Molecular Weight391.88 g/mol
Exact Mass391.09
IUPAC Name1-[[2-[(1-amino-2-chloroethylidene)amino]benzoyl]amino]-3-(4-methoxyphenyl)thiourea
SMILESCOc1ccc(NC(=S)NNC(=O)c2ccccc2/N=C(/N)CCl)cc1
InChIInChI=1S/C17H18ClN5O2S/c1-25-12-8-6-11(7-9-12)20-17(26)23-22-16(24)13-4-2-3-5-14(13)21-15(19)10-18/h2-9H,10H2,1H3,(H2,19,21)(H,22,24)(H2,20,23,26)
InChIKeyXKZGMOPHJPEPKA-UHFFFAOYSA-N
XLogP2.55
TPSA100.77 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.88
LogP ≤ 52.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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-[[2-(difluoromethoxy)benzoyl]amino]-3-(4-methoxyphenyl)thiourea
CID 998449
2-cyano-N-[2-[[(4-methoxyphenyl)carbamothioylamino]carbamoyl]phenyl]acetamide
CID 168523506
2-[(1-amino-2-chloroethylidene)amino]-N-[2-(4-methylphenoxy)ethyl]benzamide
CID 169367330
1-(2-acetylphenyl)-3-(4-methoxyphenyl)thiourea
CID 4848252
1-(4-ethoxyphenyl)-3-[(4-methoxybenzoyl)amino]thiourea
CID 5174149
1-[(2-chlorobenzoyl)amino]-3-(5-methoxy-2-methylphenyl)thiourea
CID 139033809
1-(4-chlorophenyl)-3-[(3-ethoxynaphthalene-2-carbonyl)amino]thiourea
CID 142738438
1-[3-(dimethylamino)propanoylamino]-3-(4-methoxyphenyl)thiourea
CID 8682715
2-O-[2-(4-methoxyanilino)-2-oxoethyl] 1-O-methyl benzene-1,2-dicarboxylate
CID 56505239
1-(4-methoxyanilino)-3-phenylthiourea
CID 14147208
1-(4-chlorophenyl)-3-[(2-hydroxybenzoyl)amino]thiourea
CID 8669499
1-[(3-hydroxynaphthalene-2-carbonyl)amino]-3-(3-methoxyphenyl)thiourea
CID 8000990

Frequently Asked Questions

What is the IUPAC name of 1-[[2-[(1-amino-2-chloroethylidene)amino]benzoyl]amino]-3-(4-methoxyphenyl)thiourea?
The IUPAC name of 1-[[2-[(1-amino-2-chloroethylidene)amino]benzoyl]amino]-3-(4-methoxyphenyl)thiourea (CID 169368849) is 1-[[2-[(1-amino-2-chloroethylidene)amino]benzoyl]amino]-3-(4-methoxyphenyl)thiourea.
What is the SMILES notation for 1-[[2-[(1-amino-2-chloroethylidene)amino]benzoyl]amino]-3-(4-methoxyphenyl)thiourea?
The canonical SMILES for 1-[[2-[(1-amino-2-chloroethylidene)amino]benzoyl]amino]-3-(4-methoxyphenyl)thiourea is COc1ccc(NC(=S)NNC(=O)c2ccccc2/N=C(/N)CCl)cc1.
What is the InChIKey of 1-[[2-[(1-amino-2-chloroethylidene)amino]benzoyl]amino]-3-(4-methoxyphenyl)thiourea?
The InChIKey is XKZGMOPHJPEPKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN5O2S/c1-25-12-8-6-11(7-9-12)20-17(26)23-22-16(24)13-4-2-3-5-14(13)21-15(19)10-18/h2-9H,10H2,1H3,(H2,19,21)(H,22,24)(H2,20,23,26).
What are the key properties of 1-[[2-[(1-amino-2-chloroethylidene)amino]benzoyl]amino]-3-(4-methoxyphenyl)thiourea?
1-[[2-[(1-amino-2-chloroethylidene)amino]benzoyl]amino]-3-(4-methoxyphenyl)thiourea has a molecular weight of 391.88 g/mol, XLogP of 2.55, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-[(1-amino-2-chloroethylidene)amino]benzoyl]amino]-3-(4-methoxyphenyl)thiourea is sourced from PubChem (CID 169368849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).