1-(1-amino-1-sulfanylidenebutan-2-yl)-3-(4-methylphenyl)urea

C12H17N3OS — CID 61122605

IUPAC1-(1-amino-1-sulfanylidenebutan-2-yl)-3-(4-methylphenyl)urea
SMILESCCC(NC(=O)Nc1ccc(C)cc1)C(N)=S
InChIInChI=1S/C12H17N3OS/c1-3-10(11(13)17)15-12(16)14-9-6-4-8(2)5-7-9/h4-7,10H,3H2,1-2H3,(H2,13,17)(H2,14,15,16)
InChIKeyRSTYZKAMFITXNL-UHFFFAOYSA-N
MW251.36 g/mol
LogP2.18
Rot. Bonds4

About 1-(1-amino-1-sulfanylidenebutan-2-yl)-3-(4-methylphenyl)urea

1-(1-amino-1-sulfanylidenebutan-2-yl)-3-(4-methylphenyl)urea (PubChem CID 61122605) has the molecular formula C12H17N3OS and a molecular weight of 251.36 g/mol. Its IUPAC name is 1-(1-amino-1-sulfanylidenebutan-2-yl)-3-(4-methylphenyl)urea.

Molecular Properties

Compound Name1-(1-amino-1-sulfanylidenebutan-2-yl)-3-(4-methylphenyl)urea
PubChem CID61122605
Molecular FormulaC12H17N3OS
Molecular Weight251.36 g/mol
Exact Mass251.11
IUPAC Name1-(1-amino-1-sulfanylidenebutan-2-yl)-3-(4-methylphenyl)urea
SMILESCCC(NC(=O)Nc1ccc(C)cc1)C(N)=S
InChIInChI=1S/C12H17N3OS/c1-3-10(11(13)17)15-12(16)14-9-6-4-8(2)5-7-9/h4-7,10H,3H2,1-2H3,(H2,13,17)(H2,14,15,16)
InChIKeyRSTYZKAMFITXNL-UHFFFAOYSA-N
XLogP2.18
TPSA67.15 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.36
LogP ≤ 52.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(1-amino-1-sulfanylidenebutan-2-yl)-3-(4-fluorophenyl)urea
CID 61124797
1-hexan-3-yl-3-(4-methylphenyl)urea
CID 134360432
4-amino-3-methyl-N-(4-methylphenyl)-4-sulfanylidenebutanamide
CID 82116781
N-(1-amino-1-sulfanylidenebutan-2-yl)-2,4-dimethylbenzamide
CID 61120496
(2R)-6-amino-N-hydroxy-2-[(4-methylphenyl)carbamoylamino]hexanamide
CID 20646767
N-(1-amino-1-sulfanylidenebutan-2-yl)-2,6-difluoro-3-methylbenzamide
CID 82814814
2-[(4-methylphenyl)carbamoylamino]hex-4-enoic acid
CID 126778666
1-(4-chlorophenyl)-3-[(1S)-1-(4-methylphenyl)propyl]urea
CID 841933
1-(1-amino-4-methylpentan-3-yl)-3-(4-methylphenyl)urea
CID 106357297
ethyl (2S)-3-amino-2-(phenylcarbamoylamino)propanoate
CID 59103872
1-(2-amino-3-ethylpentyl)-3-(4-methylphenyl)urea
CID 106286600
2-[(4-methoxyphenyl)carbamoylamino]butanoic acid
CID 43469978

Frequently Asked Questions

What is the IUPAC name of 1-(1-amino-1-sulfanylidenebutan-2-yl)-3-(4-methylphenyl)urea?
The IUPAC name of 1-(1-amino-1-sulfanylidenebutan-2-yl)-3-(4-methylphenyl)urea (CID 61122605) is 1-(1-amino-1-sulfanylidenebutan-2-yl)-3-(4-methylphenyl)urea.
What is the SMILES notation for 1-(1-amino-1-sulfanylidenebutan-2-yl)-3-(4-methylphenyl)urea?
The canonical SMILES for 1-(1-amino-1-sulfanylidenebutan-2-yl)-3-(4-methylphenyl)urea is CCC(NC(=O)Nc1ccc(C)cc1)C(N)=S.
What is the InChIKey of 1-(1-amino-1-sulfanylidenebutan-2-yl)-3-(4-methylphenyl)urea?
The InChIKey is RSTYZKAMFITXNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3OS/c1-3-10(11(13)17)15-12(16)14-9-6-4-8(2)5-7-9/h4-7,10H,3H2,1-2H3,(H2,13,17)(H2,14,15,16).
What are the key properties of 1-(1-amino-1-sulfanylidenebutan-2-yl)-3-(4-methylphenyl)urea?
1-(1-amino-1-sulfanylidenebutan-2-yl)-3-(4-methylphenyl)urea has a molecular weight of 251.36 g/mol, XLogP of 2.18, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-amino-1-sulfanylidenebutan-2-yl)-3-(4-methylphenyl)urea is sourced from PubChem (CID 61122605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).