(E)-N-[(2-butyltetrazol-5-yl)carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide

C16H20N6O2S — CID 17334434

IUPAC(E)-N-[(2-butyltetrazol-5-yl)carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide
SMILESCCCCn1nnc(NC(=S)NC(=O)/C=C/c2ccc(OC)cc2)n1
InChIInChI=1S/C16H20N6O2S/c1-3-4-11-22-20-15(19-21-22)18-16(25)17-14(23)10-7-12-5-8-13(24-2)9-6-12/h5-10H,3-4,11H2,1-2H3,(H2,17,18,20,23,25)/b10-7+
InChIKeyHDFDRIQZXBDQAV-JXMROGBWSA-N
MW360.44 g/mol
LogP2.01
Rot. Bonds7

About (E)-N-[(2-butyltetrazol-5-yl)carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide

(E)-N-[(2-butyltetrazol-5-yl)carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide (PubChem CID 17334434) has the molecular formula C16H20N6O2S and a molecular weight of 360.44 g/mol. Its IUPAC name is (E)-N-[(2-butyltetrazol-5-yl)carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(2-butyltetrazol-5-yl)carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide
PubChem CID17334434
Molecular FormulaC16H20N6O2S
Molecular Weight360.44 g/mol
Exact Mass360.14
IUPAC Name(E)-N-[(2-butyltetrazol-5-yl)carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide
SMILESCCCCn1nnc(NC(=S)NC(=O)/C=C/c2ccc(OC)cc2)n1
InChIInChI=1S/C16H20N6O2S/c1-3-4-11-22-20-15(19-21-22)18-16(25)17-14(23)10-7-12-5-8-13(24-2)9-6-12/h5-10H,3-4,11H2,1-2H3,(H2,17,18,20,23,25)/b10-7+
InChIKeyHDFDRIQZXBDQAV-JXMROGBWSA-N
XLogP2.01
TPSA93.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.44
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[(2-butyltetrazol-5-yl)carbamothioyl]hexanamide
CID 3514841
(E)-N-(hexadecylcarbamothioyl)-3-(4-methoxyphenyl)prop-2-enamide
CID 6276241
N-[(2-methyltetrazol-5-yl)carbamothioyl]-3-phenylprop-2-enamide
CID 953461
N-[(2-butyltetrazol-5-yl)carbamothioyl]-4-propan-2-ylbenzamide
CID 4310789
(E)-3-(4-methoxyphenyl)-N-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]prop-2-enamide
CID 102270516
(E)-N-(diethylcarbamothioyl)-3-(4-methoxyphenyl)prop-2-enamide
CID 6276098
3-(4-methoxyphenyl)-N-nonylprop-2-enamide
CID 4278604
N-[(2-hydroxyphenyl)carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 871823
N-[4-[[3-(4-methoxyphenyl)prop-2-enoylcarbamothioylamino]carbamoyl]phenyl]pentanamide
CID 4926510
methyl 4-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]carbamothioylamino]benzoate
CID 1040452
2-(4-bromophenoxy)-N-(2-butyltetrazol-5-yl)-2-methylpropanamide
CID 30309531
(E)-N-[(4-methoxyphenyl)carbamothioyl]-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 45006533

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(2-butyltetrazol-5-yl)carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-N-[(2-butyltetrazol-5-yl)carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide (CID 17334434) is (E)-N-[(2-butyltetrazol-5-yl)carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[(2-butyltetrazol-5-yl)carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[(2-butyltetrazol-5-yl)carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide is CCCCn1nnc(NC(=S)NC(=O)/C=C/c2ccc(OC)cc2)n1.
What is the InChIKey of (E)-N-[(2-butyltetrazol-5-yl)carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide?
The InChIKey is HDFDRIQZXBDQAV-JXMROGBWSA-N. The full InChI is InChI=1S/C16H20N6O2S/c1-3-4-11-22-20-15(19-21-22)18-16(25)17-14(23)10-7-12-5-8-13(24-2)9-6-12/h5-10H,3-4,11H2,1-2H3,(H2,17,18,20,23,25)/b10-7+.
What are the key properties of (E)-N-[(2-butyltetrazol-5-yl)carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide?
(E)-N-[(2-butyltetrazol-5-yl)carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide has a molecular weight of 360.44 g/mol, XLogP of 2.01, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(2-butyltetrazol-5-yl)carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide is sourced from PubChem (CID 17334434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).