1-(4-amino-4-sulfanylidenebutan-2-yl)-3-benzylurea

C12H17N3OS — CID 107653534

IUPAC1-(4-amino-4-sulfanylidenebutan-2-yl)-3-benzylurea
SMILESCC(CC(N)=S)NC(=O)NCc1ccccc1
InChIInChI=1S/C12H17N3OS/c1-9(7-11(13)17)15-12(16)14-8-10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3,(H2,13,17)(H2,14,15,16)
InChIKeyHBAFZRTXTQKUKL-UHFFFAOYSA-N
MW251.36 g/mol
LogP1.55
Rot. Bonds5

About 1-(4-amino-4-sulfanylidenebutan-2-yl)-3-benzylurea

1-(4-amino-4-sulfanylidenebutan-2-yl)-3-benzylurea (PubChem CID 107653534) has the molecular formula C12H17N3OS and a molecular weight of 251.36 g/mol. Its IUPAC name is 1-(4-amino-4-sulfanylidenebutan-2-yl)-3-benzylurea.

Molecular Properties

Compound Name1-(4-amino-4-sulfanylidenebutan-2-yl)-3-benzylurea
PubChem CID107653534
Molecular FormulaC12H17N3OS
Molecular Weight251.36 g/mol
Exact Mass251.11
IUPAC Name1-(4-amino-4-sulfanylidenebutan-2-yl)-3-benzylurea
SMILESCC(CC(N)=S)NC(=O)NCc1ccccc1
InChIInChI=1S/C12H17N3OS/c1-9(7-11(13)17)15-12(16)14-8-10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3,(H2,13,17)(H2,14,15,16)
InChIKeyHBAFZRTXTQKUKL-UHFFFAOYSA-N
XLogP1.55
TPSA67.15 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.36
LogP ≤ 51.55
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-benzyl-3-[(2R)-1-hydroxypropan-2-yl]urea
CID 94035272
1-benzyl-3-butan-2-ylurea
CID 10512480
3-[(4-methylphenyl)methylcarbamoylamino]butanoic acid
CID 61189759
4-amino-2-(benzylcarbamoylamino)-4-oxobutanoic acid
CID 61183397
3-[(4-chlorophenyl)methylcarbamoylamino]butanoic acid
CID 61192554
1-(4-amino-4-sulfanylidenebutan-2-yl)-3-[2-(trifluoromethyl)phenyl]urea
CID 62092794
methyl (2S)-2-(benzylcarbamoylamino)-3-methylbutanoate
CID 2002081
1-benzyl-3-(1-hydroxy-3-methylbutan-2-yl)urea
CID 74321598
1-benzyl-3-[1-(2,6-dimethylphenoxy)propan-2-yl]urea
CID 3391401
3-(2-phenylethylamino)butanethioamide
CID 112508005
N-(4-amino-4-sulfanylidenebutan-2-yl)-2,6-difluorobenzamide
CID 62094599
benzyl N-[(2R)-4-(benzylamino)-4-oxobutan-2-yl]carbamate
CID 102063559

Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-4-sulfanylidenebutan-2-yl)-3-benzylurea?
The IUPAC name of 1-(4-amino-4-sulfanylidenebutan-2-yl)-3-benzylurea (CID 107653534) is 1-(4-amino-4-sulfanylidenebutan-2-yl)-3-benzylurea.
What is the SMILES notation for 1-(4-amino-4-sulfanylidenebutan-2-yl)-3-benzylurea?
The canonical SMILES for 1-(4-amino-4-sulfanylidenebutan-2-yl)-3-benzylurea is CC(CC(N)=S)NC(=O)NCc1ccccc1.
What is the InChIKey of 1-(4-amino-4-sulfanylidenebutan-2-yl)-3-benzylurea?
The InChIKey is HBAFZRTXTQKUKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3OS/c1-9(7-11(13)17)15-12(16)14-8-10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3,(H2,13,17)(H2,14,15,16).
What are the key properties of 1-(4-amino-4-sulfanylidenebutan-2-yl)-3-benzylurea?
1-(4-amino-4-sulfanylidenebutan-2-yl)-3-benzylurea has a molecular weight of 251.36 g/mol, XLogP of 1.55, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-amino-4-sulfanylidenebutan-2-yl)-3-benzylurea is sourced from PubChem (CID 107653534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).