S-[(3E)-hexa-1,3,5-trien-3-yl] N-(4-methylphenyl)carbamothioate

C14H15NOS — CID 155719046

IUPACS-[(3E)-hexa-1,3,5-trien-3-yl] N-(4-methylphenyl)carbamothioate
SMILESC=C/C=C(\C=C)SC(=O)Nc1ccc(C)cc1
InChIInChI=1S/C14H15NOS/c1-4-6-13(5-2)17-14(16)15-12-9-7-11(3)8-10-12/h4-10H,1-2H2,3H3,(H,15,16)/b13-6+
InChIKeySSJCPPQTXIAKFD-AWNIVKPZSA-N
MW245.35 g/mol
LogP4.52
Rot. Bonds4

About S-[(3E)-hexa-1,3,5-trien-3-yl] N-(4-methylphenyl)carbamothioate

S-[(3E)-hexa-1,3,5-trien-3-yl] N-(4-methylphenyl)carbamothioate (PubChem CID 155719046) has the molecular formula C14H15NOS and a molecular weight of 245.35 g/mol. Its IUPAC name is S-[(3E)-hexa-1,3,5-trien-3-yl] N-(4-methylphenyl)carbamothioate.

Molecular Properties

Compound NameS-[(3E)-hexa-1,3,5-trien-3-yl] N-(4-methylphenyl)carbamothioate
PubChem CID155719046
Molecular FormulaC14H15NOS
Molecular Weight245.35 g/mol
Exact Mass245.09
IUPAC NameS-[(3E)-hexa-1,3,5-trien-3-yl] N-(4-methylphenyl)carbamothioate
SMILESC=C/C=C(\C=C)SC(=O)Nc1ccc(C)cc1
InChIInChI=1S/C14H15NOS/c1-4-6-13(5-2)17-14(16)15-12-9-7-11(3)8-10-12/h4-10H,1-2H2,3H3,(H,15,16)/b13-6+
InChIKeySSJCPPQTXIAKFD-AWNIVKPZSA-N
XLogP4.52
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.35
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-buta-1,3-dien-2-yl-4-methylaniline
CID 143234839
(E)-2-ethenyl-N-(4-methylphenyl)but-2-enamide
CID 20735466
N-buta-1,3-dien-2-yl-4-methylaniline;ethane
CID 143234838
N-(4-methylphenyl)acetamide
CID 7684
N-buta-1,3-dien-2-yl-4-(4-methylphenyl)sulfanylaniline
CID 167231081
prop-2-enoic acid;1,4-xylene
CID 67822281
N-[(3Z)-hexa-1,3,5-trien-2-yl]-4-methylaniline
CID 177135056
1-(4-methylphenyl)-3-[(4-methylphenyl)carbamoylamino]urea
CID 54178073
methanamine;N-(4-methylphenyl)acetamide
CID 142152295
2,4-dimethyl-N-(4-methylphenyl)pentanamide
CID 170275837
(E)-4-methyl-N-(4-methylphenyl)pent-2-enamide
CID 70821630
trimethyl-[(4-methylphenyl)carbamoylamino]azanium
CID 134109961

Frequently Asked Questions

What is the IUPAC name of S-[(3E)-hexa-1,3,5-trien-3-yl] N-(4-methylphenyl)carbamothioate?
The IUPAC name of S-[(3E)-hexa-1,3,5-trien-3-yl] N-(4-methylphenyl)carbamothioate (CID 155719046) is S-[(3E)-hexa-1,3,5-trien-3-yl] N-(4-methylphenyl)carbamothioate.
What is the SMILES notation for S-[(3E)-hexa-1,3,5-trien-3-yl] N-(4-methylphenyl)carbamothioate?
The canonical SMILES for S-[(3E)-hexa-1,3,5-trien-3-yl] N-(4-methylphenyl)carbamothioate is C=C/C=C(\C=C)SC(=O)Nc1ccc(C)cc1.
What is the InChIKey of S-[(3E)-hexa-1,3,5-trien-3-yl] N-(4-methylphenyl)carbamothioate?
The InChIKey is SSJCPPQTXIAKFD-AWNIVKPZSA-N. The full InChI is InChI=1S/C14H15NOS/c1-4-6-13(5-2)17-14(16)15-12-9-7-11(3)8-10-12/h4-10H,1-2H2,3H3,(H,15,16)/b13-6+.
What are the key properties of S-[(3E)-hexa-1,3,5-trien-3-yl] N-(4-methylphenyl)carbamothioate?
S-[(3E)-hexa-1,3,5-trien-3-yl] N-(4-methylphenyl)carbamothioate has a molecular weight of 245.35 g/mol, XLogP of 4.52, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(3E)-hexa-1,3,5-trien-3-yl] N-(4-methylphenyl)carbamothioate is sourced from PubChem (CID 155719046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).