1-(carbamothioylamino)-3-(2-methoxy-5-methylphenyl)urea

C10H14N4O2S — CID 44725083

IUPAC1-(carbamothioylamino)-3-(2-methoxy-5-methylphenyl)urea
SMILESCOc1ccc(C)cc1NC(=O)NNC(N)=S
InChIInChI=1S/C10H14N4O2S/c1-6-3-4-8(16-2)7(5-6)12-10(15)14-13-9(11)17/h3-5H,1-2H3,(H3,11,13,17)(H2,12,14,15)
InChIKeyXSJMGWZLVHSMTI-UHFFFAOYSA-N
MW254.31 g/mol
LogP0.87
Rot. Bonds2

About 1-(carbamothioylamino)-3-(2-methoxy-5-methylphenyl)urea

1-(carbamothioylamino)-3-(2-methoxy-5-methylphenyl)urea (PubChem CID 44725083) has the molecular formula C10H14N4O2S and a molecular weight of 254.31 g/mol. Its IUPAC name is 1-(carbamothioylamino)-3-(2-methoxy-5-methylphenyl)urea.

Molecular Properties

Compound Name1-(carbamothioylamino)-3-(2-methoxy-5-methylphenyl)urea
PubChem CID44725083
Molecular FormulaC10H14N4O2S
Molecular Weight254.31 g/mol
Exact Mass254.08
IUPAC Name1-(carbamothioylamino)-3-(2-methoxy-5-methylphenyl)urea
SMILESCOc1ccc(C)cc1NC(=O)NNC(N)=S
InChIInChI=1S/C10H14N4O2S/c1-6-3-4-8(16-2)7(5-6)12-10(15)14-13-9(11)17/h3-5H,1-2H3,(H3,11,13,17)(H2,12,14,15)
InChIKeyXSJMGWZLVHSMTI-UHFFFAOYSA-N
XLogP0.87
TPSA88.41 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.31
LogP ≤ 50.87
H-Bond Donors ≤ 54
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

1-[(2-methoxyacetyl)amino]-3-(2-methoxy-5-methylphenyl)urea
CID 2206228
ethane;(2-methoxy-5-methylphenyl)urea
CID 142042876
4-amino-N-(2-methoxy-5-methylphenyl)-4-sulfanylidenebutanamide
CID 94270072
1-(2-methoxy-5-methylphenyl)-3-(4-methylphenyl)urea
CID 16640797
1-(2-methoxy-5-methylphenyl)-3-[(2-phenylacetyl)amino]urea
CID 4516972
(2S)-2-amino-N-(2-methoxy-5-methylphenyl)propanamide
CID 22690513
1-(2-aminoethyl)-3-(2-methoxy-5-methylphenyl)urea
CID 82080459
1-(4-bromophenyl)-3-(2-methoxy-5-methylphenyl)urea
CID 17284854
1-carbamothioyl-N-(2-methoxy-5-methylphenyl)cyclopropane-1-carboxamide
CID 80591589
1-(2-methoxy-5-methylphenyl)-3-[(E)-prop-1-enyl]urea
CID 108909499
(2S)-2-amino-N-(2-methoxy-5-methylphenyl)-3,3-dimethylbutanamide
CID 61149030
N-[(2-methoxy-5-methylphenyl)carbamothioylamino]formamide
CID 17370960

Frequently Asked Questions

What is the IUPAC name of 1-(carbamothioylamino)-3-(2-methoxy-5-methylphenyl)urea?
The IUPAC name of 1-(carbamothioylamino)-3-(2-methoxy-5-methylphenyl)urea (CID 44725083) is 1-(carbamothioylamino)-3-(2-methoxy-5-methylphenyl)urea.
What is the SMILES notation for 1-(carbamothioylamino)-3-(2-methoxy-5-methylphenyl)urea?
The canonical SMILES for 1-(carbamothioylamino)-3-(2-methoxy-5-methylphenyl)urea is COc1ccc(C)cc1NC(=O)NNC(N)=S.
What is the InChIKey of 1-(carbamothioylamino)-3-(2-methoxy-5-methylphenyl)urea?
The InChIKey is XSJMGWZLVHSMTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N4O2S/c1-6-3-4-8(16-2)7(5-6)12-10(15)14-13-9(11)17/h3-5H,1-2H3,(H3,11,13,17)(H2,12,14,15).
What are the key properties of 1-(carbamothioylamino)-3-(2-methoxy-5-methylphenyl)urea?
1-(carbamothioylamino)-3-(2-methoxy-5-methylphenyl)urea has a molecular weight of 254.31 g/mol, XLogP of 0.87, 2 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(carbamothioylamino)-3-(2-methoxy-5-methylphenyl)urea is sourced from PubChem (CID 44725083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).