1-benzyl-3-[[2-(3-chloro-4-methoxyphenyl)acetyl]amino]thiourea

C17H18ClN3O2S — CID 34948341

IUPAC1-benzyl-3-[[2-(3-chloro-4-methoxyphenyl)acetyl]amino]thiourea
SMILESCOc1ccc(CC(=O)NNC(=S)NCc2ccccc2)cc1Cl
InChIInChI=1S/C17H18ClN3O2S/c1-23-15-8-7-13(9-14(15)18)10-16(22)20-21-17(24)19-11-12-5-3-2-4-6-12/h2-9H,10-11H2,1H3,(H,20,22)(H2,19,21,24)
InChIKeyRRRXXYVLKIOKSP-UHFFFAOYSA-N
MW363.87 g/mol
LogP2.59
Rot. Bonds5

About 1-benzyl-3-[[2-(3-chloro-4-methoxyphenyl)acetyl]amino]thiourea

1-benzyl-3-[[2-(3-chloro-4-methoxyphenyl)acetyl]amino]thiourea (PubChem CID 34948341) has the molecular formula C17H18ClN3O2S and a molecular weight of 363.87 g/mol. Its IUPAC name is 1-benzyl-3-[[2-(3-chloro-4-methoxyphenyl)acetyl]amino]thiourea.

Molecular Properties

Compound Name1-benzyl-3-[[2-(3-chloro-4-methoxyphenyl)acetyl]amino]thiourea
PubChem CID34948341
Molecular FormulaC17H18ClN3O2S
Molecular Weight363.87 g/mol
Exact Mass363.08
IUPAC Name1-benzyl-3-[[2-(3-chloro-4-methoxyphenyl)acetyl]amino]thiourea
SMILESCOc1ccc(CC(=O)NNC(=S)NCc2ccccc2)cc1Cl
InChIInChI=1S/C17H18ClN3O2S/c1-23-15-8-7-13(9-14(15)18)10-16(22)20-21-17(24)19-11-12-5-3-2-4-6-12/h2-9H,10-11H2,1H3,(H,20,22)(H2,19,21,24)
InChIKeyRRRXXYVLKIOKSP-UHFFFAOYSA-N
XLogP2.59
TPSA62.39 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.87
LogP ≤ 52.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-(3-chloro-4-methoxyphenyl)-N-[(2-methoxyphenyl)methyl]acetamide
CID 110767041
3-[(3-chloro-4-methoxyphenyl)methylamino]-3-oxopropanoic acid
CID 115163377
2-(3-chloro-4-methoxyphenyl)-N-(2-methoxyethyl)acetamide
CID 110767026
1-[(4-methoxyphenyl)methyl]-3-[[2-(2,3,4-trimethoxyphenyl)acetyl]amino]thiourea
CID 9086023
1-benzyl-3-[(3,4-dimethoxyphenyl)methyl]thiourea
CID 8669526
1-benzyl-3-[(2-methoxybenzoyl)amino]thiourea
CID 7977743
1-benzyl-3-[[(2R)-2-(2,4-dichlorophenoxy)propanoyl]amino]thiourea
CID 7010205
2-(3,4-dimethoxyphenyl)-N-[[4-(phenylmethoxymethyl)phenyl]methyl]acetamide
CID 46464992
1-[[2-(2-methoxyphenoxy)acetyl]amino]-3-[(4-methoxyphenyl)methyl]thiourea
CID 8654807
2-(3-chloro-4-methoxyphenyl)-N-(2-hydroxyethyl)acetamide
CID 96662357
4-(benzylcarbamothioylamino)-5-chloro-2-methoxybenzoic acid
CID 91687091
N-[4-(benzamidocarbamoyl)phenyl]-2-(3-chloro-4-methoxyphenyl)acetamide
CID 71656387

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[[2-(3-chloro-4-methoxyphenyl)acetyl]amino]thiourea?
The IUPAC name of 1-benzyl-3-[[2-(3-chloro-4-methoxyphenyl)acetyl]amino]thiourea (CID 34948341) is 1-benzyl-3-[[2-(3-chloro-4-methoxyphenyl)acetyl]amino]thiourea.
What is the SMILES notation for 1-benzyl-3-[[2-(3-chloro-4-methoxyphenyl)acetyl]amino]thiourea?
The canonical SMILES for 1-benzyl-3-[[2-(3-chloro-4-methoxyphenyl)acetyl]amino]thiourea is COc1ccc(CC(=O)NNC(=S)NCc2ccccc2)cc1Cl.
What is the InChIKey of 1-benzyl-3-[[2-(3-chloro-4-methoxyphenyl)acetyl]amino]thiourea?
The InChIKey is RRRXXYVLKIOKSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN3O2S/c1-23-15-8-7-13(9-14(15)18)10-16(22)20-21-17(24)19-11-12-5-3-2-4-6-12/h2-9H,10-11H2,1H3,(H,20,22)(H2,19,21,24).
What are the key properties of 1-benzyl-3-[[2-(3-chloro-4-methoxyphenyl)acetyl]amino]thiourea?
1-benzyl-3-[[2-(3-chloro-4-methoxyphenyl)acetyl]amino]thiourea has a molecular weight of 363.87 g/mol, XLogP of 2.59, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[[2-(3-chloro-4-methoxyphenyl)acetyl]amino]thiourea is sourced from PubChem (CID 34948341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).