1-(3-amino-3-sulfanylidenepropyl)-1-methyl-3-(4-methylphenyl)urea

C12H17N3OS — CID 43437771

IUPAC1-(3-amino-3-sulfanylidenepropyl)-1-methyl-3-(4-methylphenyl)urea
SMILESCc1ccc(NC(=O)N(C)CCC(N)=S)cc1
InChIInChI=1S/C12H17N3OS/c1-9-3-5-10(6-4-9)14-12(16)15(2)8-7-11(13)17/h3-6H,7-8H2,1-2H3,(H2,13,17)(H,14,16)
InChIKeyWUMBKYRDEFZXKS-UHFFFAOYSA-N
MW251.36 g/mol
LogP2.13
Rot. Bonds4

About 1-(3-amino-3-sulfanylidenepropyl)-1-methyl-3-(4-methylphenyl)urea

1-(3-amino-3-sulfanylidenepropyl)-1-methyl-3-(4-methylphenyl)urea (PubChem CID 43437771) has the molecular formula C12H17N3OS and a molecular weight of 251.36 g/mol. Its IUPAC name is 1-(3-amino-3-sulfanylidenepropyl)-1-methyl-3-(4-methylphenyl)urea.

Molecular Properties

Compound Name1-(3-amino-3-sulfanylidenepropyl)-1-methyl-3-(4-methylphenyl)urea
PubChem CID43437771
Molecular FormulaC12H17N3OS
Molecular Weight251.36 g/mol
Exact Mass251.11
IUPAC Name1-(3-amino-3-sulfanylidenepropyl)-1-methyl-3-(4-methylphenyl)urea
SMILESCc1ccc(NC(=O)N(C)CCC(N)=S)cc1
InChIInChI=1S/C12H17N3OS/c1-9-3-5-10(6-4-9)14-12(16)15(2)8-7-11(13)17/h3-6H,7-8H2,1-2H3,(H2,13,17)(H,14,16)
InChIKeyWUMBKYRDEFZXKS-UHFFFAOYSA-N
XLogP2.13
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.36
LogP ≤ 52.13
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

ethane;1-methyl-3-(4-methylphenyl)-1-propylurea
CID 142207328
(E)-N-(3-amino-3-sulfanylidenepropyl)-N-methyl-3-(4-methylphenyl)prop-2-enamide
CID 82104135
3-[4-(2-amino-2-sulfanylideneethyl)phenyl]-1,1-dimethylurea
CID 79154739
1-[(3-aminophenyl)methyl]-1-methyl-3-(4-methylphenyl)urea
CID 43457897
1-[[3-(aminomethyl)phenyl]methyl]-1-methyl-3-(4-methylphenyl)urea
CID 43437749
2-[(3,4-dichlorophenyl)carbamoyl-methylamino]-N-(4-methylphenyl)acetamide
CID 27869715
3-[methyl-[[4-(2-methyl-1,3-thiazol-4-yl)phenyl]carbamoyl]amino]propanoic acid
CID 122074952
3-[methyl-[[4-(4-methylpyrimidin-2-yl)phenyl]carbamoyl]amino]propanoic acid
CID 122084799
3-[4-(dimethylamino)phenyl]-1-(2-hydroxyethyl)-1-methylurea
CID 108894808
3-(4-ethylphenyl)-1-methyl-1-propylurea
CID 142207393
1-(3-amino-3-sulfanylidenepropyl)-1-cyclopropyl-3-phenylurea
CID 54996612
3-[[3-(dimethylamino)-4-methylphenyl]carbamoyl-methylamino]propanoic acid
CID 115378615

Frequently Asked Questions

What is the IUPAC name of 1-(3-amino-3-sulfanylidenepropyl)-1-methyl-3-(4-methylphenyl)urea?
The IUPAC name of 1-(3-amino-3-sulfanylidenepropyl)-1-methyl-3-(4-methylphenyl)urea (CID 43437771) is 1-(3-amino-3-sulfanylidenepropyl)-1-methyl-3-(4-methylphenyl)urea.
What is the SMILES notation for 1-(3-amino-3-sulfanylidenepropyl)-1-methyl-3-(4-methylphenyl)urea?
The canonical SMILES for 1-(3-amino-3-sulfanylidenepropyl)-1-methyl-3-(4-methylphenyl)urea is Cc1ccc(NC(=O)N(C)CCC(N)=S)cc1.
What is the InChIKey of 1-(3-amino-3-sulfanylidenepropyl)-1-methyl-3-(4-methylphenyl)urea?
The InChIKey is WUMBKYRDEFZXKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3OS/c1-9-3-5-10(6-4-9)14-12(16)15(2)8-7-11(13)17/h3-6H,7-8H2,1-2H3,(H2,13,17)(H,14,16).
What are the key properties of 1-(3-amino-3-sulfanylidenepropyl)-1-methyl-3-(4-methylphenyl)urea?
1-(3-amino-3-sulfanylidenepropyl)-1-methyl-3-(4-methylphenyl)urea has a molecular weight of 251.36 g/mol, XLogP of 2.13, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-amino-3-sulfanylidenepropyl)-1-methyl-3-(4-methylphenyl)urea is sourced from PubChem (CID 43437771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).