1-butyl-3-[4-[(5-methylthiophen-2-yl)methylideneamino]phenyl]sulfonylurea

C17H21N3O3S2 — CID 4988131

IUPAC1-butyl-3-[4-[(5-methylthiophen-2-yl)methylideneamino]phenyl]sulfonylurea
SMILESCCCCNC(=O)NS(=O)(=O)c1ccc(/N=C/c2ccc(C)s2)cc1
InChIInChI=1S/C17H21N3O3S2/c1-3-4-11-18-17(21)20-25(22,23)16-9-6-14(7-10-16)19-12-15-8-5-13(2)24-15/h5-10,12H,3-4,11H2,1-2H3,(H2,18,20,21)/b19-12+
InChIKeyUSBCGMLVVCHKQL-XDHOZWIPSA-N
MW379.51 g/mol
LogP3.60
Rot. Bonds7

About 1-butyl-3-[4-[(5-methylthiophen-2-yl)methylideneamino]phenyl]sulfonylurea

1-butyl-3-[4-[(5-methylthiophen-2-yl)methylideneamino]phenyl]sulfonylurea (PubChem CID 4988131) has the molecular formula C17H21N3O3S2 and a molecular weight of 379.51 g/mol. Its IUPAC name is 1-butyl-3-[4-[(5-methylthiophen-2-yl)methylideneamino]phenyl]sulfonylurea.

Molecular Properties

Compound Name1-butyl-3-[4-[(5-methylthiophen-2-yl)methylideneamino]phenyl]sulfonylurea
PubChem CID4988131
Molecular FormulaC17H21N3O3S2
Molecular Weight379.51 g/mol
Exact Mass379.10
IUPAC Name1-butyl-3-[4-[(5-methylthiophen-2-yl)methylideneamino]phenyl]sulfonylurea
SMILESCCCCNC(=O)NS(=O)(=O)c1ccc(/N=C/c2ccc(C)s2)cc1
InChIInChI=1S/C17H21N3O3S2/c1-3-4-11-18-17(21)20-25(22,23)16-9-6-14(7-10-16)19-12-15-8-5-13(2)24-15/h5-10,12H,3-4,11H2,1-2H3,(H2,18,20,21)/b19-12+
InChIKeyUSBCGMLVVCHKQL-XDHOZWIPSA-N
XLogP3.60
TPSA87.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.51
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

zinc 1-butyl-3-(4-methylphenyl)sulfonylurea
CID 54606239
1-(4-methylphenyl)sulfonyl-3-tetradecylurea
CID 21459633
N-(4,6-dimethylpyrimidin-2-yl)-4-[(5-methylthiophen-2-yl)methylideneamino]benzenesulfonamide
CID 4266689
N-butyl-N'-[(Z)-(5-methylthiophen-2-yl)methylideneamino]oxamide
CID 126010643
1-(4-aminophenyl)sulfonyl-3-pentylurea
CID 40714265
1-(benzenesulfonyl)-3-pentylurea
CID 70503180
1-(azepan-1-yl)-3-(4-methylphenyl)sulfonylurea;1-butyl-3-(4-methylphenyl)sulfonylurea
CID 66869930
1-(4-chlorophenyl)sulfonyl-3-hexylurea
CID 119056344
propyl 4-[(5-methylthiophen-2-yl)methylideneamino]benzoate
CID 3979255
1-butyl-3-(4-methylphenyl)sulfonylurea;1-carbamimidoylguanidine
CID 176531808
1-(4-amino-3-bromophenyl)sulfonyl-3-butylurea
CID 116645809
1-butyl-3-(3-methylthiophen-2-yl)sulfonylurea
CID 13203354

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-[4-[(5-methylthiophen-2-yl)methylideneamino]phenyl]sulfonylurea?
The IUPAC name of 1-butyl-3-[4-[(5-methylthiophen-2-yl)methylideneamino]phenyl]sulfonylurea (CID 4988131) is 1-butyl-3-[4-[(5-methylthiophen-2-yl)methylideneamino]phenyl]sulfonylurea.
What is the SMILES notation for 1-butyl-3-[4-[(5-methylthiophen-2-yl)methylideneamino]phenyl]sulfonylurea?
The canonical SMILES for 1-butyl-3-[4-[(5-methylthiophen-2-yl)methylideneamino]phenyl]sulfonylurea is CCCCNC(=O)NS(=O)(=O)c1ccc(/N=C/c2ccc(C)s2)cc1.
What is the InChIKey of 1-butyl-3-[4-[(5-methylthiophen-2-yl)methylideneamino]phenyl]sulfonylurea?
The InChIKey is USBCGMLVVCHKQL-XDHOZWIPSA-N. The full InChI is InChI=1S/C17H21N3O3S2/c1-3-4-11-18-17(21)20-25(22,23)16-9-6-14(7-10-16)19-12-15-8-5-13(2)24-15/h5-10,12H,3-4,11H2,1-2H3,(H2,18,20,21)/b19-12+.
What are the key properties of 1-butyl-3-[4-[(5-methylthiophen-2-yl)methylideneamino]phenyl]sulfonylurea?
1-butyl-3-[4-[(5-methylthiophen-2-yl)methylideneamino]phenyl]sulfonylurea has a molecular weight of 379.51 g/mol, XLogP of 3.60, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-[4-[(5-methylthiophen-2-yl)methylideneamino]phenyl]sulfonylurea is sourced from PubChem (CID 4988131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).