3-[(4-carbamothioylphenyl)methyl]-1,1-dimethylurea

C11H15N3OS — CID 79154856

IUPAC3-[(4-carbamothioylphenyl)methyl]-1,1-dimethylurea
SMILESCN(C)C(=O)NCc1ccc(C(N)=S)cc1
InChIInChI=1S/C11H15N3OS/c1-14(2)11(15)13-7-8-3-5-9(6-4-8)10(12)16/h3-6H,7H2,1-2H3,(H2,12,16)(H,13,15)
InChIKeyUDNUMMXUJJEUPJ-UHFFFAOYSA-N
MW237.33 g/mol
LogP1.09
Rot. Bonds3

About 3-[(4-carbamothioylphenyl)methyl]-1,1-dimethylurea

3-[(4-carbamothioylphenyl)methyl]-1,1-dimethylurea (PubChem CID 79154856) has the molecular formula C11H15N3OS and a molecular weight of 237.33 g/mol. Its IUPAC name is 3-[(4-carbamothioylphenyl)methyl]-1,1-dimethylurea.

Molecular Properties

Compound Name3-[(4-carbamothioylphenyl)methyl]-1,1-dimethylurea
PubChem CID79154856
Molecular FormulaC11H15N3OS
Molecular Weight237.33 g/mol
Exact Mass237.09
IUPAC Name3-[(4-carbamothioylphenyl)methyl]-1,1-dimethylurea
SMILESCN(C)C(=O)NCc1ccc(C(N)=S)cc1
InChIInChI=1S/C11H15N3OS/c1-14(2)11(15)13-7-8-3-5-9(6-4-8)10(12)16/h3-6H,7H2,1-2H3,(H2,12,16)(H,13,15)
InChIKeyUDNUMMXUJJEUPJ-UHFFFAOYSA-N
XLogP1.09
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.33
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-carbamothioylphenyl)methyl]-2,2-dimethylpropanamide
CID 62309629
ethyl N-[(4-carbamothioylphenyl)methyl]carbamate
CID 62311623
N-[(4-carbamothioylphenyl)methyl]-2-(4-methylphenyl)acetamide
CID 62309630
N-[(4-carbamothioylphenyl)methyl]-2-methoxyacetamide
CID 62309444
N-[(4-carbamothioylphenyl)methyl]-2-propylpentanamide
CID 82984144
N-[(4-carbamothioylphenyl)methyl]-2-(4-chlorophenyl)acetamide
CID 62309826
N-[(4-carbamothioylphenyl)methyl]-3-chloro-4-hydroxybenzamide
CID 62309633
N-[(4-carbamothioylphenyl)methyl]cyclooctanecarboxamide
CID 65018764
N-[(4-carbamothioylphenyl)methyl]-3,4-dichlorobenzamide
CID 62311218
methyl 4-[[2-(dimethylcarbamoylamino)ethylamino]methyl]benzoate
CID 83109550
N-[(4-carbamothioylphenyl)methyl]-3-ethyl-1-methylpyrazole-5-carboxamide
CID 66121907
3-[2-[(5-carbamothioyl-2-pyridinyl)amino]ethyl]-1,1-dimethylurea
CID 83120944

Frequently Asked Questions

What is the IUPAC name of 3-[(4-carbamothioylphenyl)methyl]-1,1-dimethylurea?
The IUPAC name of 3-[(4-carbamothioylphenyl)methyl]-1,1-dimethylurea (CID 79154856) is 3-[(4-carbamothioylphenyl)methyl]-1,1-dimethylurea.
What is the SMILES notation for 3-[(4-carbamothioylphenyl)methyl]-1,1-dimethylurea?
The canonical SMILES for 3-[(4-carbamothioylphenyl)methyl]-1,1-dimethylurea is CN(C)C(=O)NCc1ccc(C(N)=S)cc1.
What is the InChIKey of 3-[(4-carbamothioylphenyl)methyl]-1,1-dimethylurea?
The InChIKey is UDNUMMXUJJEUPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3OS/c1-14(2)11(15)13-7-8-3-5-9(6-4-8)10(12)16/h3-6H,7H2,1-2H3,(H2,12,16)(H,13,15).
What are the key properties of 3-[(4-carbamothioylphenyl)methyl]-1,1-dimethylurea?
3-[(4-carbamothioylphenyl)methyl]-1,1-dimethylurea has a molecular weight of 237.33 g/mol, XLogP of 1.09, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-carbamothioylphenyl)methyl]-1,1-dimethylurea is sourced from PubChem (CID 79154856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).