1-(4-amino-4-sulfanylidenebutyl)-3-(3-chlorophenyl)urea

C11H14ClN3OS — CID 62668290

IUPAC1-(4-amino-4-sulfanylidenebutyl)-3-(3-chlorophenyl)urea
SMILESNC(=S)CCCNC(=O)Nc1cccc(Cl)c1
InChIInChI=1S/C11H14ClN3OS/c12-8-3-1-4-9(7-8)15-11(16)14-6-2-5-10(13)17/h1,3-4,7H,2,5-6H2,(H2,13,17)(H2,14,15,16)
InChIKeyAEFNODOOQNJSJV-UHFFFAOYSA-N
MW271.77 g/mol
LogP2.53
Rot. Bonds5

About 1-(4-amino-4-sulfanylidenebutyl)-3-(3-chlorophenyl)urea

1-(4-amino-4-sulfanylidenebutyl)-3-(3-chlorophenyl)urea (PubChem CID 62668290) has the molecular formula C11H14ClN3OS and a molecular weight of 271.77 g/mol. Its IUPAC name is 1-(4-amino-4-sulfanylidenebutyl)-3-(3-chlorophenyl)urea.

Molecular Properties

Compound Name1-(4-amino-4-sulfanylidenebutyl)-3-(3-chlorophenyl)urea
PubChem CID62668290
Molecular FormulaC11H14ClN3OS
Molecular Weight271.77 g/mol
Exact Mass271.05
IUPAC Name1-(4-amino-4-sulfanylidenebutyl)-3-(3-chlorophenyl)urea
SMILESNC(=S)CCCNC(=O)Nc1cccc(Cl)c1
InChIInChI=1S/C11H14ClN3OS/c12-8-3-1-4-9(7-8)15-11(16)14-6-2-5-10(13)17/h1,3-4,7H,2,5-6H2,(H2,13,17)(H2,14,15,16)
InChIKeyAEFNODOOQNJSJV-UHFFFAOYSA-N
XLogP2.53
TPSA67.15 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.77
LogP ≤ 52.53
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

6-[(3-chlorophenyl)carbamoylamino]hexanoic acid
CID 13414912
1-(3-chlorophenyl)-3-undecylurea
CID 4294975
1-(3-amino-3-sulfanylidenepropyl)-3-(4-chlorophenyl)urea
CID 62667276
methyl 3-[(3-chlorophenyl)carbamoylamino]propanoate
CID 3440134
1-(3-chlorophenyl)-3-[4-(diethylamino)butyl]urea
CID 110446856
1-(2-azidoethyl)-3-(3-chlorophenyl)urea
CID 61342512
4-(3-chloroanilino)butanamide
CID 67066977
1-(3-chlorophenyl)-3-[3-(1-phenylethoxy)propyl]urea
CID 74541947
1-(3-chlorophenyl)-3-[2-(2-chlorophenyl)ethyl]urea
CID 47455296
1-(3-chlorophenyl)-3-[3-(2-methylphenoxy)propyl]urea
CID 108883801
(3-chlorophenyl)thiourea
CID 2734794
N-[2-[(3-chlorophenyl)carbamothioylamino]ethyl]acetamide
CID 3872004

Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-4-sulfanylidenebutyl)-3-(3-chlorophenyl)urea?
The IUPAC name of 1-(4-amino-4-sulfanylidenebutyl)-3-(3-chlorophenyl)urea (CID 62668290) is 1-(4-amino-4-sulfanylidenebutyl)-3-(3-chlorophenyl)urea.
What is the SMILES notation for 1-(4-amino-4-sulfanylidenebutyl)-3-(3-chlorophenyl)urea?
The canonical SMILES for 1-(4-amino-4-sulfanylidenebutyl)-3-(3-chlorophenyl)urea is NC(=S)CCCNC(=O)Nc1cccc(Cl)c1.
What is the InChIKey of 1-(4-amino-4-sulfanylidenebutyl)-3-(3-chlorophenyl)urea?
The InChIKey is AEFNODOOQNJSJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClN3OS/c12-8-3-1-4-9(7-8)15-11(16)14-6-2-5-10(13)17/h1,3-4,7H,2,5-6H2,(H2,13,17)(H2,14,15,16).
What are the key properties of 1-(4-amino-4-sulfanylidenebutyl)-3-(3-chlorophenyl)urea?
1-(4-amino-4-sulfanylidenebutyl)-3-(3-chlorophenyl)urea has a molecular weight of 271.77 g/mol, XLogP of 2.53, 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-sulfanylidenebutyl)-3-(3-chlorophenyl)urea is sourced from PubChem (CID 62668290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).