1-methyl-3-[(4-phenylmethoxybenzoyl)amino]thiourea

C16H17N3O2S — CID 146584158

IUPAC1-methyl-3-[(4-phenylmethoxybenzoyl)amino]thiourea
SMILESCNC(=S)NNC(=O)c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C16H17N3O2S/c1-17-16(22)19-18-15(20)13-7-9-14(10-8-13)21-11-12-5-3-2-4-6-12/h2-10H,11H2,1H3,(H,18,20)(H2,17,19,22)
InChIKeyWILNTZTZNJZGHW-UHFFFAOYSA-N
MW315.40 g/mol
LogP2.00
Rot. Bonds4

About 1-methyl-3-[(4-phenylmethoxybenzoyl)amino]thiourea

1-methyl-3-[(4-phenylmethoxybenzoyl)amino]thiourea (PubChem CID 146584158) has the molecular formula C16H17N3O2S and a molecular weight of 315.40 g/mol. Its IUPAC name is 1-methyl-3-[(4-phenylmethoxybenzoyl)amino]thiourea.

Molecular Properties

Compound Name1-methyl-3-[(4-phenylmethoxybenzoyl)amino]thiourea
PubChem CID146584158
Molecular FormulaC16H17N3O2S
Molecular Weight315.40 g/mol
Exact Mass315.10
IUPAC Name1-methyl-3-[(4-phenylmethoxybenzoyl)amino]thiourea
SMILESCNC(=S)NNC(=O)c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C16H17N3O2S/c1-17-16(22)19-18-15(20)13-7-9-14(10-8-13)21-11-12-5-3-2-4-6-12/h2-10H,11H2,1H3,(H,18,20)(H2,17,19,22)
InChIKeyWILNTZTZNJZGHW-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-methyl-4-phenylmethoxybenzamide
CID 2996745
2-methyl-N-[[(4-phenylmethoxybenzoyl)amino]carbamothioyl]propanamide
CID 4933372
4-fluoro-N-[[(4-phenylmethoxybenzoyl)amino]carbamothioyl]benzamide
CID 4933343
1-[(4-methoxyphenyl)methyl]-3-[(4-phenylmethoxybenzoyl)amino]thiourea
CID 9478975
methyl 4-[[(4-phenylmethoxybenzoyl)amino]carbamoyl]benzoate
CID 17178415
4-pentoxy-N-[[(4-phenylmethoxybenzoyl)amino]carbamothioyl]benzamide
CID 4936070
1-methyl-3-[[4-[(2-phenylphenoxy)methyl]benzoyl]amino]thiourea
CID 8626379
4-butan-2-yloxy-N-[[(4-phenylmethoxybenzoyl)amino]carbamothioyl]benzamide
CID 17141775
4-nitro-N-[[(4-phenylmethoxybenzoyl)amino]carbamothioyl]benzamide
CID 4933344
1-(4-ethylphenyl)-3-[[4-(phenoxymethyl)benzoyl]amino]thiourea
CID 8616375
2-(2-phenoxyethoxy)-N-[[(4-phenylmethoxybenzoyl)amino]carbamothioyl]benzamide
CID 4954822
propyl 4-oxo-4-[[(4-phenylmethoxybenzoyl)amino]carbamothioylamino]butanoate
CID 4933378

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[(4-phenylmethoxybenzoyl)amino]thiourea?
The IUPAC name of 1-methyl-3-[(4-phenylmethoxybenzoyl)amino]thiourea (CID 146584158) is 1-methyl-3-[(4-phenylmethoxybenzoyl)amino]thiourea.
What is the SMILES notation for 1-methyl-3-[(4-phenylmethoxybenzoyl)amino]thiourea?
The canonical SMILES for 1-methyl-3-[(4-phenylmethoxybenzoyl)amino]thiourea is CNC(=S)NNC(=O)c1ccc(OCc2ccccc2)cc1.
What is the InChIKey of 1-methyl-3-[(4-phenylmethoxybenzoyl)amino]thiourea?
The InChIKey is WILNTZTZNJZGHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O2S/c1-17-16(22)19-18-15(20)13-7-9-14(10-8-13)21-11-12-5-3-2-4-6-12/h2-10H,11H2,1H3,(H,18,20)(H2,17,19,22).
What are the key properties of 1-methyl-3-[(4-phenylmethoxybenzoyl)amino]thiourea?
1-methyl-3-[(4-phenylmethoxybenzoyl)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-methyl-3-[(4-phenylmethoxybenzoyl)amino]thiourea is sourced from PubChem (CID 146584158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).