(E)-3-(4-propan-2-ylphenyl)-N-[(1-propyltetrazol-5-yl)carbamothioyl]prop-2-enamide

C17H22N6OS — CID 6384588

IUPAC(E)-3-(4-propan-2-ylphenyl)-N-[(1-propyltetrazol-5-yl)carbamothioyl]prop-2-enamide
SMILESCCCn1nnnc1NC(=S)NC(=O)/C=C/c1ccc(C(C)C)cc1
InChIInChI=1S/C17H22N6OS/c1-4-11-23-16(20-21-22-23)19-17(25)18-15(24)10-7-13-5-8-14(9-6-13)12(2)3/h5-10,12H,4,11H2,1-3H3,(H2,18,19,20,22,24,25)/b10-7+
InChIKeyYRLSBLSMYSZQSK-JXMROGBWSA-N
MW358.47 g/mol
LogP2.73
Rot. Bonds6

About (E)-3-(4-propan-2-ylphenyl)-N-[(1-propyltetrazol-5-yl)carbamothioyl]prop-2-enamide

(E)-3-(4-propan-2-ylphenyl)-N-[(1-propyltetrazol-5-yl)carbamothioyl]prop-2-enamide (PubChem CID 6384588) has the molecular formula C17H22N6OS and a molecular weight of 358.47 g/mol. Its IUPAC name is (E)-3-(4-propan-2-ylphenyl)-N-[(1-propyltetrazol-5-yl)carbamothioyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-propan-2-ylphenyl)-N-[(1-propyltetrazol-5-yl)carbamothioyl]prop-2-enamide
PubChem CID6384588
Molecular FormulaC17H22N6OS
Molecular Weight358.47 g/mol
Exact Mass358.16
IUPAC Name(E)-3-(4-propan-2-ylphenyl)-N-[(1-propyltetrazol-5-yl)carbamothioyl]prop-2-enamide
SMILESCCCn1nnnc1NC(=S)NC(=O)/C=C/c1ccc(C(C)C)cc1
InChIInChI=1S/C17H22N6OS/c1-4-11-23-16(20-21-22-23)19-17(25)18-15(24)10-7-13-5-8-14(9-6-13)12(2)3/h5-10,12H,4,11H2,1-3H3,(H2,18,19,20,22,24,25)/b10-7+
InChIKeyYRLSBLSMYSZQSK-JXMROGBWSA-N
XLogP2.73
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.47
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

(E)-3-(4-chlorophenyl)-N-(1-propyltetrazol-5-yl)prop-2-enamide
CID 960270
2-chloro-N-[(1-propyltetrazol-5-yl)carbamothioyl]benzamide
CID 960258
3-(3,5-dibromo-2-methoxyphenyl)-N-[(1-propyltetrazol-5-yl)carbamothioyl]prop-2-enamide
CID 4501921
(E)-N-[(4-methoxyphenyl)carbamothioyl]-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 45006533
(E)-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)carbamothioyl]-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 1299885
N-[4-(acetylcarbamothioylamino)phenyl]-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 5121311
(E)-N-[(3,5-dichloro-2-hydroxyphenyl)carbamothioyl]-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 22775450
(Z)-N-[(2R)-butan-2-yl]-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 93005654
(Z)-N-[(2S)-butan-2-yl]-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 93005655
(E)-3-(4-propan-2-ylphenyl)-N-propylprop-2-enamide
CID 6159715
(E)-N-(morpholin-4-ylcarbamothioyl)-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 840359
(E)-N-[[4-(4-methylpiperidin-1-yl)phenyl]carbamothioyl]-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 22777662

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-propan-2-ylphenyl)-N-[(1-propyltetrazol-5-yl)carbamothioyl]prop-2-enamide?
The IUPAC name of (E)-3-(4-propan-2-ylphenyl)-N-[(1-propyltetrazol-5-yl)carbamothioyl]prop-2-enamide (CID 6384588) is (E)-3-(4-propan-2-ylphenyl)-N-[(1-propyltetrazol-5-yl)carbamothioyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(4-propan-2-ylphenyl)-N-[(1-propyltetrazol-5-yl)carbamothioyl]prop-2-enamide?
The canonical SMILES for (E)-3-(4-propan-2-ylphenyl)-N-[(1-propyltetrazol-5-yl)carbamothioyl]prop-2-enamide is CCCn1nnnc1NC(=S)NC(=O)/C=C/c1ccc(C(C)C)cc1.
What is the InChIKey of (E)-3-(4-propan-2-ylphenyl)-N-[(1-propyltetrazol-5-yl)carbamothioyl]prop-2-enamide?
The InChIKey is YRLSBLSMYSZQSK-JXMROGBWSA-N. The full InChI is InChI=1S/C17H22N6OS/c1-4-11-23-16(20-21-22-23)19-17(25)18-15(24)10-7-13-5-8-14(9-6-13)12(2)3/h5-10,12H,4,11H2,1-3H3,(H2,18,19,20,22,24,25)/b10-7+.
What are the key properties of (E)-3-(4-propan-2-ylphenyl)-N-[(1-propyltetrazol-5-yl)carbamothioyl]prop-2-enamide?
(E)-3-(4-propan-2-ylphenyl)-N-[(1-propyltetrazol-5-yl)carbamothioyl]prop-2-enamide has a molecular weight of 358.47 g/mol, XLogP of 2.73, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-propan-2-ylphenyl)-N-[(1-propyltetrazol-5-yl)carbamothioyl]prop-2-enamide is sourced from PubChem (CID 6384588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).