1-[(3-carbamothioylphenyl)methyl]-3-ethylurea

C11H15N3OS — CID 62311819

IUPAC1-[(3-carbamothioylphenyl)methyl]-3-ethylurea
SMILESCCNC(=O)NCc1cccc(C(N)=S)c1
InChIInChI=1S/C11H15N3OS/c1-2-13-11(15)14-7-8-4-3-5-9(6-8)10(12)16/h3-6H,2,7H2,1H3,(H2,12,16)(H2,13,14,15)
InChIKeyIEMWRSWRLRSNKM-UHFFFAOYSA-N
MW237.33 g/mol
LogP1.14
Rot. Bonds4

About 1-[(3-carbamothioylphenyl)methyl]-3-ethylurea

1-[(3-carbamothioylphenyl)methyl]-3-ethylurea (PubChem CID 62311819) has the molecular formula C11H15N3OS and a molecular weight of 237.33 g/mol. Its IUPAC name is 1-[(3-carbamothioylphenyl)methyl]-3-ethylurea.

Molecular Properties

Compound Name1-[(3-carbamothioylphenyl)methyl]-3-ethylurea
PubChem CID62311819
Molecular FormulaC11H15N3OS
Molecular Weight237.33 g/mol
Exact Mass237.09
IUPAC Name1-[(3-carbamothioylphenyl)methyl]-3-ethylurea
SMILESCCNC(=O)NCc1cccc(C(N)=S)c1
InChIInChI=1S/C11H15N3OS/c1-2-13-11(15)14-7-8-4-3-5-9(6-8)10(12)16/h3-6H,2,7H2,1H3,(H2,12,16)(H2,13,14,15)
InChIKeyIEMWRSWRLRSNKM-UHFFFAOYSA-N
XLogP1.14
TPSA67.15 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.33
LogP ≤ 51.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[(ethylcarbamoylamino)methyl]benzoic acid
CID 60895497
N-[(3-carbamothioylphenyl)methyl]-5-methylthiophene-2-carboxamide
CID 62311231
N-[(3-carbamothioylphenyl)methyl]-5-ethylfuran-2-carboxamide
CID 79095103
N-[(3-carbamothioylphenyl)methyl]-2-(4-chlorophenyl)acetamide
CID 62309839
N-[(3-carbamothioylphenyl)methyl]-6-methylpyridine-2-carboxamide
CID 62311046
N-[(3-carbamothioylphenyl)methyl]-2-fluoro-3-methylbenzamide
CID 81481451
N-[(3-carbamothioylphenyl)methyl]-2,4,5-trimethylfuran-3-carboxamide
CID 65153334
N-[(3-carbamothioylphenyl)methyl]pyridine-3-carboxamide
CID 62311611
N-[(3-carbamothioylphenyl)methyl]-5-methyl-1,2-oxazole-3-carboxamide
CID 66156353
N-[(3-carbamothioylphenyl)methyl]-2-methoxybenzamide
CID 62311612
3-[(propylcarbamoylamino)methyl]benzoic acid
CID 60895496
N-[(3-carbamothioylphenyl)methyl]-2-methyl-1,3-thiazole-4-carboxamide
CID 65198716

Frequently Asked Questions

What is the IUPAC name of 1-[(3-carbamothioylphenyl)methyl]-3-ethylurea?
The IUPAC name of 1-[(3-carbamothioylphenyl)methyl]-3-ethylurea (CID 62311819) is 1-[(3-carbamothioylphenyl)methyl]-3-ethylurea.
What is the SMILES notation for 1-[(3-carbamothioylphenyl)methyl]-3-ethylurea?
The canonical SMILES for 1-[(3-carbamothioylphenyl)methyl]-3-ethylurea is CCNC(=O)NCc1cccc(C(N)=S)c1.
What is the InChIKey of 1-[(3-carbamothioylphenyl)methyl]-3-ethylurea?
The InChIKey is IEMWRSWRLRSNKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3OS/c1-2-13-11(15)14-7-8-4-3-5-9(6-8)10(12)16/h3-6H,2,7H2,1H3,(H2,12,16)(H2,13,14,15).
What are the key properties of 1-[(3-carbamothioylphenyl)methyl]-3-ethylurea?
1-[(3-carbamothioylphenyl)methyl]-3-ethylurea has a molecular weight of 237.33 g/mol, XLogP of 1.14, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-carbamothioylphenyl)methyl]-3-ethylurea is sourced from PubChem (CID 62311819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).