1-(4-butylphenyl)-3-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carbonyl)amino]thiourea

C21H24ClN3O3S — CID 26263060

IUPAC1-(4-butylphenyl)-3-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carbonyl)amino]thiourea
SMILESCCCCc1ccc(NC(=S)NNC(=O)c2cc(Cl)c3c(c2)OCCCO3)cc1
InChIInChI=1S/C21H24ClN3O3S/c1-2-3-5-14-6-8-16(9-7-14)23-21(29)25-24-20(26)15-12-17(22)19-18(13-15)27-10-4-11-28-19/h6-9,12-13H,2-5,10-11H2,1H3,(H,24,26)(H2,23,25,29)
InChIKeyHWQFKHNKJZYLJR-UHFFFAOYSA-N
MW433.96 g/mol
LogP4.48
Rot. Bonds5

About 1-(4-butylphenyl)-3-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carbonyl)amino]thiourea

1-(4-butylphenyl)-3-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carbonyl)amino]thiourea (PubChem CID 26263060) has the molecular formula C21H24ClN3O3S and a molecular weight of 433.96 g/mol. Its IUPAC name is 1-(4-butylphenyl)-3-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carbonyl)amino]thiourea.

Molecular Properties

Compound Name1-(4-butylphenyl)-3-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carbonyl)amino]thiourea
PubChem CID26263060
Molecular FormulaC21H24ClN3O3S
Molecular Weight433.96 g/mol
Exact Mass433.12
IUPAC Name1-(4-butylphenyl)-3-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carbonyl)amino]thiourea
SMILESCCCCc1ccc(NC(=S)NNC(=O)c2cc(Cl)c3c(c2)OCCCO3)cc1
InChIInChI=1S/C21H24ClN3O3S/c1-2-3-5-14-6-8-16(9-7-14)23-21(29)25-24-20(26)15-12-17(22)19-18(13-15)27-10-4-11-28-19/h6-9,12-13H,2-5,10-11H2,1H3,(H,24,26)(H2,23,25,29)
InChIKeyHWQFKHNKJZYLJR-UHFFFAOYSA-N
XLogP4.48
TPSA71.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.96
LogP ≤ 54.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-(4-butylphenyl)-3-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carbonyl)amino]thiourea with MolForge

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Related Compounds

1-(4-butylphenyl)-3-[(4-chlorobenzoyl)amino]thiourea
CID 4873620
N-[[4-(butanoylamino)phenyl]methyl]-6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 55780759
6-chloro-N-[4-(diethylcarbamoyl)phenyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 9193042
6-chloro-N-(4-methylsulfanylphenyl)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 27365355
1-[(4-butylbenzoyl)amino]-3-(3-chlorophenyl)thiourea
CID 9088059
6-chloro-N-(3-chloro-4-methylphenyl)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 7668061
6-chloro-N-[2-(4-methoxyphenyl)ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 29206385
6-chloro-N-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 7668576
1-(4-butylphenyl)-3-[(2-chloro-5-nitrobenzoyl)amino]thiourea
CID 9160465
6-chloro-N-(2-methylbutan-2-yl)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 46554789
1-(4-chlorophenyl)-3-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)thiourea
CID 9469212
N-butan-2-yl-6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 46612079

Frequently Asked Questions

What is the IUPAC name of 1-(4-butylphenyl)-3-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carbonyl)amino]thiourea?
The IUPAC name of 1-(4-butylphenyl)-3-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carbonyl)amino]thiourea (CID 26263060) is 1-(4-butylphenyl)-3-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carbonyl)amino]thiourea.
What is the SMILES notation for 1-(4-butylphenyl)-3-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carbonyl)amino]thiourea?
The canonical SMILES for 1-(4-butylphenyl)-3-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carbonyl)amino]thiourea is CCCCc1ccc(NC(=S)NNC(=O)c2cc(Cl)c3c(c2)OCCCO3)cc1.
What is the InChIKey of 1-(4-butylphenyl)-3-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carbonyl)amino]thiourea?
The InChIKey is HWQFKHNKJZYLJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN3O3S/c1-2-3-5-14-6-8-16(9-7-14)23-21(29)25-24-20(26)15-12-17(22)19-18(13-15)27-10-4-11-28-19/h6-9,12-13H,2-5,10-11H2,1H3,(H,24,26)(H2,23,25,29).
What are the key properties of 1-(4-butylphenyl)-3-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carbonyl)amino]thiourea?
1-(4-butylphenyl)-3-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carbonyl)amino]thiourea has a molecular weight of 433.96 g/mol, XLogP of 4.48, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-butylphenyl)-3-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carbonyl)amino]thiourea is sourced from PubChem (CID 26263060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).