(Z)-N-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]carbamothioyl]-3-phenylprop-2-enamide

C20H17N3OS2 — CID 2183439

IUPAC(Z)-N-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]carbamothioyl]-3-phenylprop-2-enamide
SMILESCc1ccc(-c2csc(NC(=S)NC(=O)/C=C\c3ccccc3)n2)cc1
InChIInChI=1S/C20H17N3OS2/c1-14-7-10-16(11-8-14)17-13-26-20(21-17)23-19(25)22-18(24)12-9-15-5-3-2-4-6-15/h2-13H,1H3,(H2,21,22,23,24,25)/b12-9-
InChIKeyZNTRPSKBWVCPFP-XFXZXTDPSA-N
MW379.51 g/mol
LogP4.64
Rot. Bonds4

About (Z)-N-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]carbamothioyl]-3-phenylprop-2-enamide

(Z)-N-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]carbamothioyl]-3-phenylprop-2-enamide (PubChem CID 2183439) has the molecular formula C20H17N3OS2 and a molecular weight of 379.51 g/mol. Its IUPAC name is (Z)-N-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]carbamothioyl]-3-phenylprop-2-enamide.

Molecular Properties

Compound Name(Z)-N-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]carbamothioyl]-3-phenylprop-2-enamide
PubChem CID2183439
Molecular FormulaC20H17N3OS2
Molecular Weight379.51 g/mol
Exact Mass379.08
IUPAC Name(Z)-N-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]carbamothioyl]-3-phenylprop-2-enamide
SMILESCc1ccc(-c2csc(NC(=S)NC(=O)/C=C\c3ccccc3)n2)cc1
InChIInChI=1S/C20H17N3OS2/c1-14-7-10-16(11-8-14)17-13-26-20(21-17)23-19(25)22-18(24)12-9-15-5-3-2-4-6-15/h2-13H,1H3,(H2,21,22,23,24,25)/b12-9-
InChIKeyZNTRPSKBWVCPFP-XFXZXTDPSA-N
XLogP4.64
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.51
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

3-(4-chlorophenyl)-N-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]carbamothioyl]prop-2-enamide
CID 4199760
N-[[4-(3-bromo-4-methoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]-3-phenylprop-2-enamide
CID 3361890
3-(furan-2-yl)-N-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]carbamothioyl]prop-2-enamide
CID 1299086
[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] (E)-3-phenylprop-2-enoate
CID 7860662
3-(4-methoxyphenyl)-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]prop-2-enamide
CID 2790166
N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-3-(4-methylphenyl)prop-2-enamide
CID 4259251
(E)-3-(3-bromophenyl)-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]prop-2-enamide
CID 7948149
3-(furan-2-yl)-N-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]prop-2-enamide
CID 2921138
(E)-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 2120614
(E)-N-[2-[[4-[4-(methanesulfonamido)phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-3-phenylprop-2-enamide
CID 55560645
N-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]carbamothioyl]cyclopropanecarboxamide
CID 164687675
(Z)-3-phenyl-N-(1,3-thiazol-2-ylcarbamothioyl)prop-2-enamide
CID 92527231

Frequently Asked Questions

What is the IUPAC name of (Z)-N-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]carbamothioyl]-3-phenylprop-2-enamide?
The IUPAC name of (Z)-N-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]carbamothioyl]-3-phenylprop-2-enamide (CID 2183439) is (Z)-N-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]carbamothioyl]-3-phenylprop-2-enamide.
What is the SMILES notation for (Z)-N-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]carbamothioyl]-3-phenylprop-2-enamide?
The canonical SMILES for (Z)-N-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]carbamothioyl]-3-phenylprop-2-enamide is Cc1ccc(-c2csc(NC(=S)NC(=O)/C=C\c3ccccc3)n2)cc1.
What is the InChIKey of (Z)-N-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]carbamothioyl]-3-phenylprop-2-enamide?
The InChIKey is ZNTRPSKBWVCPFP-XFXZXTDPSA-N. The full InChI is InChI=1S/C20H17N3OS2/c1-14-7-10-16(11-8-14)17-13-26-20(21-17)23-19(25)22-18(24)12-9-15-5-3-2-4-6-15/h2-13H,1H3,(H2,21,22,23,24,25)/b12-9-.
What are the key properties of (Z)-N-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]carbamothioyl]-3-phenylprop-2-enamide?
(Z)-N-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]carbamothioyl]-3-phenylprop-2-enamide has a molecular weight of 379.51 g/mol, XLogP of 4.64, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]carbamothioyl]-3-phenylprop-2-enamide is sourced from PubChem (CID 2183439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).