1-benzyl-3-(4-isothiocyanatobutyl)urea

C13H17N3OS — CID 155519311

IUPAC1-benzyl-3-(4-isothiocyanatobutyl)urea
SMILESO=C(NCCCCN=C=S)NCc1ccccc1
InChIInChI=1S/C13H17N3OS/c17-13(15-9-5-4-8-14-11-18)16-10-12-6-2-1-3-7-12/h1-3,6-7H,4-5,8-10H2,(H2,15,16,17)
InChIKeySFGDEKWSZVYDJW-UHFFFAOYSA-N
MW263.37 g/mol
LogP2.37
Rot. Bonds7

About 1-benzyl-3-(4-isothiocyanatobutyl)urea

1-benzyl-3-(4-isothiocyanatobutyl)urea (PubChem CID 155519311) has the molecular formula C13H17N3OS and a molecular weight of 263.37 g/mol. Its IUPAC name is 1-benzyl-3-(4-isothiocyanatobutyl)urea.

Molecular Properties

Compound Name1-benzyl-3-(4-isothiocyanatobutyl)urea
PubChem CID155519311
Molecular FormulaC13H17N3OS
Molecular Weight263.37 g/mol
Exact Mass263.11
IUPAC Name1-benzyl-3-(4-isothiocyanatobutyl)urea
SMILESO=C(NCCCCN=C=S)NCc1ccccc1
InChIInChI=1S/C13H17N3OS/c17-13(15-9-5-4-8-14-11-18)16-10-12-6-2-1-3-7-12/h1-3,6-7H,4-5,8-10H2,(H2,15,16,17)
InChIKeySFGDEKWSZVYDJW-UHFFFAOYSA-N
XLogP2.37
TPSA53.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.37
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-(4-isothiocyanatobutyl)-3-phenylpropanamide
CID 155566445
1-benzyl-3-(5-hydroxypentyl)urea
CID 108871315
1-benzyl-3-(3-hydroxypropyl)urea
CID 11298735
5-(benzylcarbamoylamino)pentanamide
CID 106235188
1-benzyl-3-[3-[5-[3-(benzylcarbamoylamino)propylamino]pentylamino]propyl]urea;dihydrochloride
CID 127052927
1-benzyl-3-[3-[5-[3-(benzylcarbamoylamino)propylamino]pentylamino]propyl]urea;hydrochloride
CID 118728395
4-(benzylcarbamoylamino)butylphosphonic acid
CID 167094446
1-benzyl-3-but-3-ynylurea
CID 56765727
1-benzyl-3-[2-(methylamino)ethyl]urea;hydrochloride
CID 155817741
3-(benzylcarbamoylamino)propyl dihydrogen phosphate
CID 153200062
1-benzyl-3-[3-(N-methylanilino)propyl]urea
CID 3497237
(benzylcarbamoylamino)methanesulfonic acid
CID 14889772

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-(4-isothiocyanatobutyl)urea?
The IUPAC name of 1-benzyl-3-(4-isothiocyanatobutyl)urea (CID 155519311) is 1-benzyl-3-(4-isothiocyanatobutyl)urea.
What is the SMILES notation for 1-benzyl-3-(4-isothiocyanatobutyl)urea?
The canonical SMILES for 1-benzyl-3-(4-isothiocyanatobutyl)urea is O=C(NCCCCN=C=S)NCc1ccccc1.
What is the InChIKey of 1-benzyl-3-(4-isothiocyanatobutyl)urea?
The InChIKey is SFGDEKWSZVYDJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3OS/c17-13(15-9-5-4-8-14-11-18)16-10-12-6-2-1-3-7-12/h1-3,6-7H,4-5,8-10H2,(H2,15,16,17).
What are the key properties of 1-benzyl-3-(4-isothiocyanatobutyl)urea?
1-benzyl-3-(4-isothiocyanatobutyl)urea has a molecular weight of 263.37 g/mol, XLogP of 2.37, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(4-isothiocyanatobutyl)urea is sourced from PubChem (CID 155519311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).