1-(3-amino-3-sulfanylidenepropyl)-3-butylurea

C8H17N3OS — CID 62666323

IUPAC1-(3-amino-3-sulfanylidenepropyl)-3-butylurea
SMILESCCCCNC(=O)NCCC(N)=S
InChIInChI=1S/C8H17N3OS/c1-2-3-5-10-8(12)11-6-4-7(9)13/h2-6H2,1H3,(H2,9,13)(H2,10,11,12)
InChIKeyWKEMIWKJRWKGSL-UHFFFAOYSA-N
MW203.31 g/mol
LogP0.76
Rot. Bonds6

About 1-(3-amino-3-sulfanylidenepropyl)-3-butylurea

1-(3-amino-3-sulfanylidenepropyl)-3-butylurea (PubChem CID 62666323) has the molecular formula C8H17N3OS and a molecular weight of 203.31 g/mol. Its IUPAC name is 1-(3-amino-3-sulfanylidenepropyl)-3-butylurea.

Molecular Properties

Compound Name1-(3-amino-3-sulfanylidenepropyl)-3-butylurea
PubChem CID62666323
Molecular FormulaC8H17N3OS
Molecular Weight203.31 g/mol
Exact Mass203.11
IUPAC Name1-(3-amino-3-sulfanylidenepropyl)-3-butylurea
SMILESCCCCNC(=O)NCCC(N)=S
InChIInChI=1S/C8H17N3OS/c1-2-3-5-10-8(12)11-6-4-7(9)13/h2-6H2,1H3,(H2,9,13)(H2,10,11,12)
InChIKeyWKEMIWKJRWKGSL-UHFFFAOYSA-N
XLogP0.76
TPSA67.15 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.31
LogP ≤ 50.76
H-Bond Donors ≤ 53
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

1-butyl-3-[4-(butylcarbamoylamino)butyl]urea
CID 161375219
1-butyl-3-octylurea
CID 17269600
6-(octylcarbamoylamino)hexanamide
CID 11833003
N-(3-amino-3-sulfanylidenepropyl)propanamide
CID 62665728
ethyl 4-(butylcarbamoylamino)butanoate
CID 60677353
7-(butylcarbamoylamino)heptanoic acid
CID 28786256
1-(2-aminoethyl)-3-butylurea;oxalic acid
CID 22754877
1-butyl-3-(4,4,4-trifluorobutyl)urea
CID 115663087
1-(2-aminoethyl)-3-pentylurea
CID 87091814
1-butyl-3-trimethylsilylurea
CID 13070988
N-butyl-2-(carbamothioylamino)acetamide
CID 86103798
1-(2-aminopropyl)-3-butylurea
CID 63733148

Frequently Asked Questions

What is the IUPAC name of 1-(3-amino-3-sulfanylidenepropyl)-3-butylurea?
The IUPAC name of 1-(3-amino-3-sulfanylidenepropyl)-3-butylurea (CID 62666323) is 1-(3-amino-3-sulfanylidenepropyl)-3-butylurea.
What is the SMILES notation for 1-(3-amino-3-sulfanylidenepropyl)-3-butylurea?
The canonical SMILES for 1-(3-amino-3-sulfanylidenepropyl)-3-butylurea is CCCCNC(=O)NCCC(N)=S.
What is the InChIKey of 1-(3-amino-3-sulfanylidenepropyl)-3-butylurea?
The InChIKey is WKEMIWKJRWKGSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17N3OS/c1-2-3-5-10-8(12)11-6-4-7(9)13/h2-6H2,1H3,(H2,9,13)(H2,10,11,12).
What are the key properties of 1-(3-amino-3-sulfanylidenepropyl)-3-butylurea?
1-(3-amino-3-sulfanylidenepropyl)-3-butylurea has a molecular weight of 203.31 g/mol, XLogP of 0.76, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-amino-3-sulfanylidenepropyl)-3-butylurea is sourced from PubChem (CID 62666323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).