1-(3-amino-3-sulfanylidenepropyl)-1-cyclopropyl-3-phenylurea

C13H17N3OS — CID 54996612

IUPAC1-(3-amino-3-sulfanylidenepropyl)-1-cyclopropyl-3-phenylurea
SMILESNC(=S)CCN(C(=O)Nc1ccccc1)C1CC1
InChIInChI=1S/C13H17N3OS/c14-12(18)8-9-16(11-6-7-11)13(17)15-10-4-2-1-3-5-10/h1-5,11H,6-9H2,(H2,14,18)(H,15,17)
InChIKeyVLTGKLROQDWNKK-UHFFFAOYSA-N
MW263.37 g/mol
LogP2.36
Rot. Bonds5

About 1-(3-amino-3-sulfanylidenepropyl)-1-cyclopropyl-3-phenylurea

1-(3-amino-3-sulfanylidenepropyl)-1-cyclopropyl-3-phenylurea (PubChem CID 54996612) has the molecular formula C13H17N3OS and a molecular weight of 263.37 g/mol. Its IUPAC name is 1-(3-amino-3-sulfanylidenepropyl)-1-cyclopropyl-3-phenylurea.

Molecular Properties

Compound Name1-(3-amino-3-sulfanylidenepropyl)-1-cyclopropyl-3-phenylurea
PubChem CID54996612
Molecular FormulaC13H17N3OS
Molecular Weight263.37 g/mol
Exact Mass263.11
IUPAC Name1-(3-amino-3-sulfanylidenepropyl)-1-cyclopropyl-3-phenylurea
SMILESNC(=S)CCN(C(=O)Nc1ccccc1)C1CC1
InChIInChI=1S/C13H17N3OS/c14-12(18)8-9-16(11-6-7-11)13(17)15-10-4-2-1-3-5-10/h1-5,11H,6-9H2,(H2,14,18)(H,15,17)
InChIKeyVLTGKLROQDWNKK-UHFFFAOYSA-N
XLogP2.36
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.37
LogP ≤ 52.36
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

1-(3-amino-3-sulfanylidenepropyl)-3-benzyl-1-cyclopropylurea
CID 107653524
N-(3-amino-3-sulfanylidenepropyl)-N-cyclopropyl-3-phenylpropanamide
CID 54996606
1-(3-aminopropyl)-1-cyclopentyl-3-phenylurea
CID 43319508
3-phenyl-1-piperidin-4-yl-1-propylurea
CID 18372791
N-(3-amino-3-sulfanylidenepropyl)-N-cyclopropyl-2-(2-methylphenyl)acetamide
CID 54996507
N-(3-amino-3-sulfanylidenepropyl)-N-cyclopropyl-2,3-dihydro-1-benzothiophene-3-carboxamide
CID 79211884
methyl 2-[cyclopentyl(phenylcarbamoyl)amino]acetate
CID 115536075
3-[cyclopropyl-[(3,4,5-trifluorophenyl)carbamoyl]amino]propanoic acid
CID 62813928
3-[cyclopropyl-[(2-methylsulfanylphenyl)carbamoyl]amino]propanoic acid
CID 107642341
1-(3-amino-3-hydroxyiminopropyl)-1-cyclopropyl-3-(3,4-dichlorophenyl)urea
CID 76911712
1-cyclopropyl-3-(4-fluorophenyl)-1-(2-hydroxyethyl)urea
CID 43429992
1-cyclopropyl-3-phenyl-1-(1,3-thiazol-2-ylmethyl)urea
CID 110747649

Frequently Asked Questions

What is the IUPAC name of 1-(3-amino-3-sulfanylidenepropyl)-1-cyclopropyl-3-phenylurea?
The IUPAC name of 1-(3-amino-3-sulfanylidenepropyl)-1-cyclopropyl-3-phenylurea (CID 54996612) is 1-(3-amino-3-sulfanylidenepropyl)-1-cyclopropyl-3-phenylurea.
What is the SMILES notation for 1-(3-amino-3-sulfanylidenepropyl)-1-cyclopropyl-3-phenylurea?
The canonical SMILES for 1-(3-amino-3-sulfanylidenepropyl)-1-cyclopropyl-3-phenylurea is NC(=S)CCN(C(=O)Nc1ccccc1)C1CC1.
What is the InChIKey of 1-(3-amino-3-sulfanylidenepropyl)-1-cyclopropyl-3-phenylurea?
The InChIKey is VLTGKLROQDWNKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3OS/c14-12(18)8-9-16(11-6-7-11)13(17)15-10-4-2-1-3-5-10/h1-5,11H,6-9H2,(H2,14,18)(H,15,17).
What are the key properties of 1-(3-amino-3-sulfanylidenepropyl)-1-cyclopropyl-3-phenylurea?
1-(3-amino-3-sulfanylidenepropyl)-1-cyclopropyl-3-phenylurea has a molecular weight of 263.37 g/mol, XLogP of 2.36, 5 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-cyclopropyl-3-phenylurea is sourced from PubChem (CID 54996612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).