3-benzyl-1-[(3,4-dimethylbenzoyl)amino]-1-methylthiourea

C18H21N3OS — CID 7979047

IUPAC3-benzyl-1-[(3,4-dimethylbenzoyl)amino]-1-methylthiourea
SMILESCc1ccc(C(=O)NN(C)C(=S)NCc2ccccc2)cc1C
InChIInChI=1S/C18H21N3OS/c1-13-9-10-16(11-14(13)2)17(22)20-21(3)18(23)19-12-15-7-5-4-6-8-15/h4-11H,12H2,1-3H3,(H,19,23)(H,20,22)
InChIKeyNUVIEDNUUKAVNX-UHFFFAOYSA-N
MW327.45 g/mol
LogP2.95
Rot. Bonds3

About 3-benzyl-1-[(3,4-dimethylbenzoyl)amino]-1-methylthiourea

3-benzyl-1-[(3,4-dimethylbenzoyl)amino]-1-methylthiourea (PubChem CID 7979047) has the molecular formula C18H21N3OS and a molecular weight of 327.45 g/mol. Its IUPAC name is 3-benzyl-1-[(3,4-dimethylbenzoyl)amino]-1-methylthiourea.

Molecular Properties

Compound Name3-benzyl-1-[(3,4-dimethylbenzoyl)amino]-1-methylthiourea
PubChem CID7979047
Molecular FormulaC18H21N3OS
Molecular Weight327.45 g/mol
Exact Mass327.14
IUPAC Name3-benzyl-1-[(3,4-dimethylbenzoyl)amino]-1-methylthiourea
SMILESCc1ccc(C(=O)NN(C)C(=S)NCc2ccccc2)cc1C
InChIInChI=1S/C18H21N3OS/c1-13-9-10-16(11-14(13)2)17(22)20-21(3)18(23)19-12-15-7-5-4-6-8-15/h4-11H,12H2,1-3H3,(H,19,23)(H,20,22)
InChIKeyNUVIEDNUUKAVNX-UHFFFAOYSA-N
XLogP2.95
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.45
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-[[benzylcarbamothioyl(methyl)amino]carbamothioyl]benzamide
CID 14221143
N-benzyl-4-methoxy-3-methylbenzamide
CID 17018002
3-benzyl-1-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-1-methylthiourea
CID 7978949
3-amino-N-benzyl-4-methylbenzamide
CID 12607982
(2S)-N-benzyl-3-(3,4-dimethylphenyl)-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-3-oxopropanethioamide
CID 8715297
3-benzyl-1-[[2-(2,5-dichlorophenyl)sulfanylacetyl]amino]-1-methylthiourea
CID 2523245
N-[2-[benzyl-[2-(dimethylamino)ethyl]amino]-2-oxoethyl]-3,4-dimethylbenzamide
CID 78822106
3-benzyl-1-[[2-(4-ethylphenoxy)acetyl]amino]-1-methylthiourea
CID 7978947
3-benzyl-1-[(4,5-dimethoxy-2-methylphenyl)methyl]-1-methylthiourea
CID 9054007
N-benzyl-4-methyl-3-(phenylsulfamoyl)benzamide
CID 126384888
N-[2-[[2-(dimethylamino)-3-phenylpropyl]amino]-2-oxoethyl]-3,4-dimethylbenzamide
CID 51186432
3,4-dimethyl-N-[(2S)-4-phenylbutan-2-yl]benzamide
CID 903724

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-1-[(3,4-dimethylbenzoyl)amino]-1-methylthiourea?
The IUPAC name of 3-benzyl-1-[(3,4-dimethylbenzoyl)amino]-1-methylthiourea (CID 7979047) is 3-benzyl-1-[(3,4-dimethylbenzoyl)amino]-1-methylthiourea.
What is the SMILES notation for 3-benzyl-1-[(3,4-dimethylbenzoyl)amino]-1-methylthiourea?
The canonical SMILES for 3-benzyl-1-[(3,4-dimethylbenzoyl)amino]-1-methylthiourea is Cc1ccc(C(=O)NN(C)C(=S)NCc2ccccc2)cc1C.
What is the InChIKey of 3-benzyl-1-[(3,4-dimethylbenzoyl)amino]-1-methylthiourea?
The InChIKey is NUVIEDNUUKAVNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3OS/c1-13-9-10-16(11-14(13)2)17(22)20-21(3)18(23)19-12-15-7-5-4-6-8-15/h4-11H,12H2,1-3H3,(H,19,23)(H,20,22).
What are the key properties of 3-benzyl-1-[(3,4-dimethylbenzoyl)amino]-1-methylthiourea?
3-benzyl-1-[(3,4-dimethylbenzoyl)amino]-1-methylthiourea has a molecular weight of 327.45 g/mol, XLogP of 2.95, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-1-[(3,4-dimethylbenzoyl)amino]-1-methylthiourea is sourced from PubChem (CID 7979047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).