S-(cyclohexa-1,5-diene-1-carbonylamino) 4-(methylamino)benzenecarbothioate

C15H16N2O2S — CID 144683097

IUPACS-(cyclohexa-1,5-diene-1-carbonylamino) 4-(methylamino)benzenecarbothioate
SMILESCNc1ccc(C(=O)SNC(=O)C2=CCCC=C2)cc1
InChIInChI=1S/C15H16N2O2S/c1-16-13-9-7-12(8-10-13)15(19)20-17-14(18)11-5-3-2-4-6-11/h3,5-10,16H,2,4H2,1H3,(H,17,18)
InChIKeyWUTGVZRECAILCB-UHFFFAOYSA-N
MW288.37 g/mol
LogP2.91
Rot. Bonds3

About S-(cyclohexa-1,5-diene-1-carbonylamino) 4-(methylamino)benzenecarbothioate

S-(cyclohexa-1,5-diene-1-carbonylamino) 4-(methylamino)benzenecarbothioate (PubChem CID 144683097) has the molecular formula C15H16N2O2S and a molecular weight of 288.37 g/mol. Its IUPAC name is S-(cyclohexa-1,5-diene-1-carbonylamino) 4-(methylamino)benzenecarbothioate.

Molecular Properties

Compound NameS-(cyclohexa-1,5-diene-1-carbonylamino) 4-(methylamino)benzenecarbothioate
PubChem CID144683097
Molecular FormulaC15H16N2O2S
Molecular Weight288.37 g/mol
Exact Mass288.09
IUPAC NameS-(cyclohexa-1,5-diene-1-carbonylamino) 4-(methylamino)benzenecarbothioate
SMILESCNc1ccc(C(=O)SNC(=O)C2=CCCC=C2)cc1
InChIInChI=1S/C15H16N2O2S/c1-16-13-9-7-12(8-10-13)15(19)20-17-14(18)11-5-3-2-4-6-11/h3,5-10,16H,2,4H2,1H3,(H,17,18)
InChIKeyWUTGVZRECAILCB-UHFFFAOYSA-N
XLogP2.91
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.37
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

S-benzamido 4-(methylamino)benzenecarbothioate
CID 144902853
N-(4-ethylphenyl)cyclohexa-1,5-diene-1-carboxamide
CID 145350320
N-but-1-en-2-yl-4-(1-cyclohexa-1,5-dien-1-ylethenyl)aniline
CID 143494911
N-methyl-4-[2-methyl-1-[4-(methylamino)phenyl]prop-1-enyl]aniline
CID 21400968
[4-(methylamino)benzoyl]oxidanium
CID 20625574
4-(methylamino)-N-(1-methylcyclohexyl)benzamide
CID 62175113
N-cyclopropyl-4-(methylamino)benzamide
CID 62170956
N-[3-[4-(cyclohexa-1,5-diene-1-carbonylamino)phenyl]-1-methylpyrazol-5-yl]pyridine-4-carboxamide
CID 170596427
3-[3-(cyclohexa-1,5-dien-1-ylmethoxy)phenyl]-1-[4-(methylamino)phenyl]prop-2-yn-1-one
CID 142954626
4-hydroxy-N-[4-(methylamino)phenyl]benzamide
CID 91493666
N-[2-methyl-1-(2-methylpropanoylamino)propan-2-yl]cyclohexa-1,5-diene-1-carboxamide
CID 143482196
[4-(cyclohexa-1,5-diene-1-carbonyl)phenyl] 2-methylprop-2-enoate
CID 69301341

Frequently Asked Questions

What is the IUPAC name of S-(cyclohexa-1,5-diene-1-carbonylamino) 4-(methylamino)benzenecarbothioate?
The IUPAC name of S-(cyclohexa-1,5-diene-1-carbonylamino) 4-(methylamino)benzenecarbothioate (CID 144683097) is S-(cyclohexa-1,5-diene-1-carbonylamino) 4-(methylamino)benzenecarbothioate.
What is the SMILES notation for S-(cyclohexa-1,5-diene-1-carbonylamino) 4-(methylamino)benzenecarbothioate?
The canonical SMILES for S-(cyclohexa-1,5-diene-1-carbonylamino) 4-(methylamino)benzenecarbothioate is CNc1ccc(C(=O)SNC(=O)C2=CCCC=C2)cc1.
What is the InChIKey of S-(cyclohexa-1,5-diene-1-carbonylamino) 4-(methylamino)benzenecarbothioate?
The InChIKey is WUTGVZRECAILCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O2S/c1-16-13-9-7-12(8-10-13)15(19)20-17-14(18)11-5-3-2-4-6-11/h3,5-10,16H,2,4H2,1H3,(H,17,18).
What are the key properties of S-(cyclohexa-1,5-diene-1-carbonylamino) 4-(methylamino)benzenecarbothioate?
S-(cyclohexa-1,5-diene-1-carbonylamino) 4-(methylamino)benzenecarbothioate has a molecular weight of 288.37 g/mol, XLogP of 2.91, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-(cyclohexa-1,5-diene-1-carbonylamino) 4-(methylamino)benzenecarbothioate is sourced from PubChem (CID 144683097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).