1-(3-amino-2-methyl-3-sulfanylidenepropyl)-3-(4-methoxyphenyl)-1-methylurea

C13H19N3O2S — CID 54991623

IUPAC1-(3-amino-2-methyl-3-sulfanylidenepropyl)-3-(4-methoxyphenyl)-1-methylurea
SMILESCOc1ccc(NC(=O)N(C)CC(C)C(N)=S)cc1
InChIInChI=1S/C13H19N3O2S/c1-9(12(14)19)8-16(2)13(17)15-10-4-6-11(18-3)7-5-10/h4-7,9H,8H2,1-3H3,(H2,14,19)(H,15,17)
InChIKeyRYCPQDKLNLMNRW-UHFFFAOYSA-N
MW281.38 g/mol
LogP2.08
Rot. Bonds5

About 1-(3-amino-2-methyl-3-sulfanylidenepropyl)-3-(4-methoxyphenyl)-1-methylurea

1-(3-amino-2-methyl-3-sulfanylidenepropyl)-3-(4-methoxyphenyl)-1-methylurea (PubChem CID 54991623) has the molecular formula C13H19N3O2S and a molecular weight of 281.38 g/mol. Its IUPAC name is 1-(3-amino-2-methyl-3-sulfanylidenepropyl)-3-(4-methoxyphenyl)-1-methylurea.

Molecular Properties

Compound Name1-(3-amino-2-methyl-3-sulfanylidenepropyl)-3-(4-methoxyphenyl)-1-methylurea
PubChem CID54991623
Molecular FormulaC13H19N3O2S
Molecular Weight281.38 g/mol
Exact Mass281.12
IUPAC Name1-(3-amino-2-methyl-3-sulfanylidenepropyl)-3-(4-methoxyphenyl)-1-methylurea
SMILESCOc1ccc(NC(=O)N(C)CC(C)C(N)=S)cc1
InChIInChI=1S/C13H19N3O2S/c1-9(12(14)19)8-16(2)13(17)15-10-4-6-11(18-3)7-5-10/h4-7,9H,8H2,1-3H3,(H2,14,19)(H,15,17)
InChIKeyRYCPQDKLNLMNRW-UHFFFAOYSA-N
XLogP2.08
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(3-amino-2-methyl-3-sulfanylidenepropyl)-3-(3,4-dichlorophenyl)-1-methylurea
CID 54991673
1-(2-amino-3-methoxypropyl)-3-(4-methoxyphenyl)-1-methylurea
CID 63765403
1-[(2R)-2-cyanopropyl]-3-(4-methoxyphenyl)-1-methylurea
CID 51957413
3-(4-aminophenyl)-1-[(4-methoxyphenyl)methyl]-1-methylurea
CID 61418141
1-[(Z)-4-aminobut-2-enyl]-3-(4-methoxyphenyl)-1-methylurea
CID 142437144
3-[(4-butan-2-yloxyphenyl)carbamoyl-methylamino]-2-methylpropanoic acid
CID 122077718
1-(2-aminoethyl)-3-(4-methoxyphenyl)-1-propan-2-ylurea
CID 55151509
1-[(3Z)-3-amino-3-hydroxyimino-2-methylpropyl]-3-(4-fluorophenyl)-1-methylurea
CID 54991791
1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-(4-methoxyphenyl)-1-methylurea
CID 30937905
1-[(2,4-dimethylphenyl)methyl]-3-(4-methoxyphenyl)-1-methylurea
CID 46577510
1-[(2S,3R)-2,3-dihydroxy-4-[(2S)-2-[(1S)-1-methoxyethyl]azetidin-1-yl]butyl]-3-(4-methoxyphenyl)-1-methylurea
CID 170099393
N-(4-methoxyphenyl)-2-[methyl(2-methylpropyl)amino]acetamide
CID 167278425

Frequently Asked Questions

What is the IUPAC name of 1-(3-amino-2-methyl-3-sulfanylidenepropyl)-3-(4-methoxyphenyl)-1-methylurea?
The IUPAC name of 1-(3-amino-2-methyl-3-sulfanylidenepropyl)-3-(4-methoxyphenyl)-1-methylurea (CID 54991623) is 1-(3-amino-2-methyl-3-sulfanylidenepropyl)-3-(4-methoxyphenyl)-1-methylurea.
What is the SMILES notation for 1-(3-amino-2-methyl-3-sulfanylidenepropyl)-3-(4-methoxyphenyl)-1-methylurea?
The canonical SMILES for 1-(3-amino-2-methyl-3-sulfanylidenepropyl)-3-(4-methoxyphenyl)-1-methylurea is COc1ccc(NC(=O)N(C)CC(C)C(N)=S)cc1.
What is the InChIKey of 1-(3-amino-2-methyl-3-sulfanylidenepropyl)-3-(4-methoxyphenyl)-1-methylurea?
The InChIKey is RYCPQDKLNLMNRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2S/c1-9(12(14)19)8-16(2)13(17)15-10-4-6-11(18-3)7-5-10/h4-7,9H,8H2,1-3H3,(H2,14,19)(H,15,17).
What are the key properties of 1-(3-amino-2-methyl-3-sulfanylidenepropyl)-3-(4-methoxyphenyl)-1-methylurea?
1-(3-amino-2-methyl-3-sulfanylidenepropyl)-3-(4-methoxyphenyl)-1-methylurea has a molecular weight of 281.38 g/mol, XLogP of 2.08, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-amino-2-methyl-3-sulfanylidenepropyl)-3-(4-methoxyphenyl)-1-methylurea is sourced from PubChem (CID 54991623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).