1-butyl-3-methoxy-3-methyl-1-[3-[2-methylprop-2-enyl(propanethioyl)amino]phenyl]urea

C20H31N3O2S — CID 88846123

IUPAC1-butyl-3-methoxy-3-methyl-1-[3-[2-methylprop-2-enyl(propanethioyl)amino]phenyl]urea
SMILESC=C(C)CN(C(=S)CC)c1cccc(N(CCCC)C(=O)N(C)OC)c1
InChIInChI=1S/C20H31N3O2S/c1-7-9-13-22(20(24)21(5)25-6)17-11-10-12-18(14-17)23(15-16(3)4)19(26)8-2/h10-12,14H,3,7-9,13,15H2,1-2,4-6H3
InChIKeyLVVJBPYHGSRXBE-UHFFFAOYSA-N
MW377.55 g/mol
LogP5.03
Rot. Bonds9

About 1-butyl-3-methoxy-3-methyl-1-[3-[2-methylprop-2-enyl(propanethioyl)amino]phenyl]urea

1-butyl-3-methoxy-3-methyl-1-[3-[2-methylprop-2-enyl(propanethioyl)amino]phenyl]urea (PubChem CID 88846123) has the molecular formula C20H31N3O2S and a molecular weight of 377.55 g/mol. Its IUPAC name is 1-butyl-3-methoxy-3-methyl-1-[3-[2-methylprop-2-enyl(propanethioyl)amino]phenyl]urea.

Molecular Properties

Compound Name1-butyl-3-methoxy-3-methyl-1-[3-[2-methylprop-2-enyl(propanethioyl)amino]phenyl]urea
PubChem CID88846123
Molecular FormulaC20H31N3O2S
Molecular Weight377.55 g/mol
Exact Mass377.21
IUPAC Name1-butyl-3-methoxy-3-methyl-1-[3-[2-methylprop-2-enyl(propanethioyl)amino]phenyl]urea
SMILESC=C(C)CN(C(=S)CC)c1cccc(N(CCCC)C(=O)N(C)OC)c1
InChIInChI=1S/C20H31N3O2S/c1-7-9-13-22(20(24)21(5)25-6)17-11-10-12-18(14-17)23(15-16(3)4)19(26)8-2/h10-12,14H,3,7-9,13,15H2,1-2,4-6H3
InChIKeyLVVJBPYHGSRXBE-UHFFFAOYSA-N
XLogP5.03
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.55
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-[3-(3,4-dichlorophenyl)propyl]-3-methoxy-3-methyl-1-phenylurea
CID 19834547
2-[acetyl(butyl)amino]-N-methoxy-N-methylacetamide
CID 54528314
2-(N-acetyl-3-methoxyanilino)-N-butyl-N-methylacetamide
CID 113173373
N-heptyl-N-(3-methylphenyl)propanamide
CID 167100434
tert-butyl N-butyl-N-(3-hydroxyphenyl)carbamate
CID 125116625
2-(N-acetyl-3-methylanilino)-N-butyl-N-methylacetamide
CID 113167534
N-butyl-2,2-dimethyl-N-(3-methylphenyl)butanamide
CID 71107115
2-[4-[[[3-[[[4-(2-prop-2-enoyloxyethyl)phenyl]-propylcarbamoyl]-propylamino]phenyl]-propylcarbamoyl]-propylamino]phenyl]ethyl prop-2-enoate
CID 89252382
N-(3-bromophenyl)-N-butyl-3,3-dimethylbutanamide
CID 18735896
N-butyl-N-(3-fluorophenyl)-3,3-dimethylbutanamide
CID 18736125
N-butyl-N-(3-ethylphenyl)-2,2-dimethylbutanamide
CID 71107442
3-(N-butylanilino)-2,2-dimethyl-3-oxopropanoic acid
CID 82821873

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-methoxy-3-methyl-1-[3-[2-methylprop-2-enyl(propanethioyl)amino]phenyl]urea?
The IUPAC name of 1-butyl-3-methoxy-3-methyl-1-[3-[2-methylprop-2-enyl(propanethioyl)amino]phenyl]urea (CID 88846123) is 1-butyl-3-methoxy-3-methyl-1-[3-[2-methylprop-2-enyl(propanethioyl)amino]phenyl]urea.
What is the SMILES notation for 1-butyl-3-methoxy-3-methyl-1-[3-[2-methylprop-2-enyl(propanethioyl)amino]phenyl]urea?
The canonical SMILES for 1-butyl-3-methoxy-3-methyl-1-[3-[2-methylprop-2-enyl(propanethioyl)amino]phenyl]urea is C=C(C)CN(C(=S)CC)c1cccc(N(CCCC)C(=O)N(C)OC)c1.
What is the InChIKey of 1-butyl-3-methoxy-3-methyl-1-[3-[2-methylprop-2-enyl(propanethioyl)amino]phenyl]urea?
The InChIKey is LVVJBPYHGSRXBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O2S/c1-7-9-13-22(20(24)21(5)25-6)17-11-10-12-18(14-17)23(15-16(3)4)19(26)8-2/h10-12,14H,3,7-9,13,15H2,1-2,4-6H3.
What are the key properties of 1-butyl-3-methoxy-3-methyl-1-[3-[2-methylprop-2-enyl(propanethioyl)amino]phenyl]urea?
1-butyl-3-methoxy-3-methyl-1-[3-[2-methylprop-2-enyl(propanethioyl)amino]phenyl]urea has a molecular weight of 377.55 g/mol, XLogP of 5.03, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-methoxy-3-methyl-1-[3-[2-methylprop-2-enyl(propanethioyl)amino]phenyl]urea is sourced from PubChem (CID 88846123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).