1-benzyl-3-[(2-methoxybenzoyl)amino]thiourea

C16H17N3O2S — CID 7977743

IUPAC1-benzyl-3-[(2-methoxybenzoyl)amino]thiourea
SMILESCOc1ccccc1C(=O)NNC(=S)NCc1ccccc1
InChIInChI=1S/C16H17N3O2S/c1-21-14-10-6-5-9-13(14)15(20)18-19-16(22)17-11-12-7-3-2-4-8-12/h2-10H,11H2,1H3,(H,18,20)(H2,17,19,22)
InChIKeyOAYIKYKMYHPVKH-UHFFFAOYSA-N
MW315.40 g/mol
LogP2.00
Rot. Bonds4

About 1-benzyl-3-[(2-methoxybenzoyl)amino]thiourea

1-benzyl-3-[(2-methoxybenzoyl)amino]thiourea (PubChem CID 7977743) has the molecular formula C16H17N3O2S and a molecular weight of 315.40 g/mol. Its IUPAC name is 1-benzyl-3-[(2-methoxybenzoyl)amino]thiourea.

Molecular Properties

Compound Name1-benzyl-3-[(2-methoxybenzoyl)amino]thiourea
PubChem CID7977743
Molecular FormulaC16H17N3O2S
Molecular Weight315.40 g/mol
Exact Mass315.10
IUPAC Name1-benzyl-3-[(2-methoxybenzoyl)amino]thiourea
SMILESCOc1ccccc1C(=O)NNC(=S)NCc1ccccc1
InChIInChI=1S/C16H17N3O2S/c1-21-14-10-6-5-9-13(14)15(20)18-19-16(22)17-11-12-7-3-2-4-8-12/h2-10H,11H2,1H3,(H,18,20)(H2,17,19,22)
InChIKeyOAYIKYKMYHPVKH-UHFFFAOYSA-N
XLogP2.00
TPSA62.39 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.40
LogP ≤ 52.00
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

N-benzyl-2-[2-(2-methoxybenzoyl)hydrazinyl]-2-oxoacetamide
CID 3117717
N-benzyl-2-[(2-methoxybenzoyl)carbamothioylamino]benzamide
CID 4930662
N-[[(2-methoxybenzoyl)amino]carbamothioyl]acetamide
CID 4922802
2-methoxy-N-[(4-phenylmethoxyphenyl)methyl]benzamide
CID 46586786
benzyl N-[(2-methoxybenzoyl)amino]carbamate
CID 4935888
1-[(4-methoxyphenyl)methyl]-3-[(4-phenylmethoxybenzoyl)amino]thiourea
CID 9478975
1-benzyl-3-[[2-(3-chloro-4-methoxyphenyl)acetyl]amino]thiourea
CID 34948341
2-(2-methoxyethoxy)-N-[[(2-phenylmethoxybenzoyl)amino]carbamothioyl]benzamide
CID 17356241
N-[(3-carbamothioylphenyl)methyl]-2-methoxybenzamide
CID 62311612
1-[[2-(2-methoxyphenoxy)acetyl]amino]-3-[(4-methoxyphenyl)methyl]thiourea
CID 8654807
N'-(2-methoxybenzoyl)furan-2-carbohydrazide
CID 789942
N'-(2,2-diphenylacetyl)-2-methoxybenzohydrazide
CID 1049928

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[(2-methoxybenzoyl)amino]thiourea?
The IUPAC name of 1-benzyl-3-[(2-methoxybenzoyl)amino]thiourea (CID 7977743) is 1-benzyl-3-[(2-methoxybenzoyl)amino]thiourea.
What is the SMILES notation for 1-benzyl-3-[(2-methoxybenzoyl)amino]thiourea?
The canonical SMILES for 1-benzyl-3-[(2-methoxybenzoyl)amino]thiourea is COc1ccccc1C(=O)NNC(=S)NCc1ccccc1.
What is the InChIKey of 1-benzyl-3-[(2-methoxybenzoyl)amino]thiourea?
The InChIKey is OAYIKYKMYHPVKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O2S/c1-21-14-10-6-5-9-13(14)15(20)18-19-16(22)17-11-12-7-3-2-4-8-12/h2-10H,11H2,1H3,(H,18,20)(H2,17,19,22).
What are the key properties of 1-benzyl-3-[(2-methoxybenzoyl)amino]thiourea?
1-benzyl-3-[(2-methoxybenzoyl)amino]thiourea has a molecular weight of 315.40 g/mol, XLogP of 2.00, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[(2-methoxybenzoyl)amino]thiourea is sourced from PubChem (CID 7977743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).