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

C14H21N3OS — CID 28787290

IUPAC1-(3-amino-3-sulfanylidenepropyl)-3-butyl-1-phenylurea
SMILESCCCCNC(=O)N(CCC(N)=S)c1ccccc1
InChIInChI=1S/C14H21N3OS/c1-2-3-10-16-14(18)17(11-9-13(15)19)12-7-5-4-6-8-12/h4-8H,2-3,9-11H2,1H3,(H2,15,19)(H,16,18)
InChIKeyYQTDAJIJDFXZAU-UHFFFAOYSA-N
MW279.41 g/mol
LogP2.68
Rot. Bonds7

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

1-(3-amino-3-sulfanylidenepropyl)-3-butyl-1-phenylurea (PubChem CID 28787290) has the molecular formula C14H21N3OS and a molecular weight of 279.41 g/mol. Its IUPAC name is 1-(3-amino-3-sulfanylidenepropyl)-3-butyl-1-phenylurea.

Molecular Properties

Compound Name1-(3-amino-3-sulfanylidenepropyl)-3-butyl-1-phenylurea
PubChem CID28787290
Molecular FormulaC14H21N3OS
Molecular Weight279.41 g/mol
Exact Mass279.14
IUPAC Name1-(3-amino-3-sulfanylidenepropyl)-3-butyl-1-phenylurea
SMILESCCCCNC(=O)N(CCC(N)=S)c1ccccc1
InChIInChI=1S/C14H21N3OS/c1-2-3-10-16-14(18)17(11-9-13(15)19)12-7-5-4-6-8-12/h4-8H,2-3,9-11H2,1H3,(H2,15,19)(H,16,18)
InChIKeyYQTDAJIJDFXZAU-UHFFFAOYSA-N
XLogP2.68
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.41
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[N-(butylcarbamoyl)anilino]propanoic acid
CID 60828926
1-(3-aminopropyl)-3-butyl-1-phenylurea
CID 43135983
3-[N-(3-aminopropylcarbamoyl)anilino]propanoic acid
CID 62275370
1-(3-aminophenyl)-3-butyl-1-propylurea
CID 63230297
N-(2-amino-2-sulfanylideneethyl)-N'-butyl-N'-phenyloxamide
CID 64591948
4-[[butyl(phenyl)carbamoyl]amino]-2-hydroxybutanoic acid
CID 107840212
1-(3-aminopropyl)-3-butyl-1-(4-methylphenyl)urea
CID 43318692
3-[N-(2-methoxyethylcarbamoyl)anilino]propanoic acid
CID 61187915
3-(N-hexylanilino)propanethioamide
CID 29006609
2-[N-(butylcarbamoyl)-4-chloroanilino]acetic acid
CID 60830139
N-(3-amino-3-sulfanylidenepropyl)-3-methoxy-N-phenylpropanamide
CID 62590595
2-[N-(3-propoxypropylcarbamoyl)anilino]acetic acid
CID 82941568

Frequently Asked Questions

What is the IUPAC name of 1-(3-amino-3-sulfanylidenepropyl)-3-butyl-1-phenylurea?
The IUPAC name of 1-(3-amino-3-sulfanylidenepropyl)-3-butyl-1-phenylurea (CID 28787290) is 1-(3-amino-3-sulfanylidenepropyl)-3-butyl-1-phenylurea.
What is the SMILES notation for 1-(3-amino-3-sulfanylidenepropyl)-3-butyl-1-phenylurea?
The canonical SMILES for 1-(3-amino-3-sulfanylidenepropyl)-3-butyl-1-phenylurea is CCCCNC(=O)N(CCC(N)=S)c1ccccc1.
What is the InChIKey of 1-(3-amino-3-sulfanylidenepropyl)-3-butyl-1-phenylurea?
The InChIKey is YQTDAJIJDFXZAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3OS/c1-2-3-10-16-14(18)17(11-9-13(15)19)12-7-5-4-6-8-12/h4-8H,2-3,9-11H2,1H3,(H2,15,19)(H,16,18).
What are the key properties of 1-(3-amino-3-sulfanylidenepropyl)-3-butyl-1-phenylurea?
1-(3-amino-3-sulfanylidenepropyl)-3-butyl-1-phenylurea has a molecular weight of 279.41 g/mol, XLogP of 2.68, 7 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)-3-butyl-1-phenylurea is sourced from PubChem (CID 28787290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).