N-[4-[[[(E)-3-thiophen-2-ylprop-2-enoyl]carbamothioylamino]carbamoyl]phenyl]cyclopropanecarboxamide

C19H18N4O3S2 — CID 6301733

IUPACN-[4-[[[(E)-3-thiophen-2-ylprop-2-enoyl]carbamothioylamino]carbamoyl]phenyl]cyclopropanecarboxamide
SMILESO=C(/C=C/c1cccs1)NC(=S)NNC(=O)c1ccc(NC(=O)C2CC2)cc1
InChIInChI=1S/C19H18N4O3S2/c24-16(10-9-15-2-1-11-28-15)21-19(27)23-22-18(26)13-5-7-14(8-6-13)20-17(25)12-3-4-12/h1-2,5-12H,3-4H2,(H,20,25)(H,22,26)(H2,21,23,24,27)/b10-9+
InChIKeyRBHXTICZNRHAPX-MDZDMXLPSA-N
MW414.51 g/mol
LogP2.45
Rot. Bonds5

About N-[4-[[[(E)-3-thiophen-2-ylprop-2-enoyl]carbamothioylamino]carbamoyl]phenyl]cyclopropanecarboxamide

N-[4-[[[(E)-3-thiophen-2-ylprop-2-enoyl]carbamothioylamino]carbamoyl]phenyl]cyclopropanecarboxamide (PubChem CID 6301733) has the molecular formula C19H18N4O3S2 and a molecular weight of 414.51 g/mol. Its IUPAC name is N-[4-[[[(E)-3-thiophen-2-ylprop-2-enoyl]carbamothioylamino]carbamoyl]phenyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[4-[[[(E)-3-thiophen-2-ylprop-2-enoyl]carbamothioylamino]carbamoyl]phenyl]cyclopropanecarboxamide
PubChem CID6301733
Molecular FormulaC19H18N4O3S2
Molecular Weight414.51 g/mol
Exact Mass414.08
IUPAC NameN-[4-[[[(E)-3-thiophen-2-ylprop-2-enoyl]carbamothioylamino]carbamoyl]phenyl]cyclopropanecarboxamide
SMILESO=C(/C=C/c1cccs1)NC(=S)NNC(=O)c1ccc(NC(=O)C2CC2)cc1
InChIInChI=1S/C19H18N4O3S2/c24-16(10-9-15-2-1-11-28-15)21-19(27)23-22-18(26)13-5-7-14(8-6-13)20-17(25)12-3-4-12/h1-2,5-12H,3-4H2,(H,20,25)(H,22,26)(H2,21,23,24,27)/b10-9+
InChIKeyRBHXTICZNRHAPX-MDZDMXLPSA-N
XLogP2.45
TPSA99.33 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 52.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]carbamoyl]phenyl]cyclohexanecarboxamide
CID 1416489
4-tert-butyl-N-[4-[[[(E)-3-thiophen-2-ylprop-2-enoyl]carbamothioylamino]carbamoyl]phenyl]benzamide
CID 6274889
N-[4-[[3-(2-methoxyphenyl)prop-2-enoylcarbamothioylamino]carbamoyl]phenyl]cyclopropanecarboxamide
CID 5129481
N-[4-[[3-(2-chlorophenyl)prop-2-enoylcarbamothioylamino]carbamoyl]phenyl]cyclohexanecarboxamide
CID 4510040
N-[4-[[3-(furan-2-yl)prop-2-enoylcarbamothioylamino]carbamoyl]phenyl]cyclohexanecarboxamide
CID 4510725
4-[[(E)-3-thiophen-2-ylprop-2-enoyl]carbamothioylamino]benzamide
CID 922874
(E)-N-[(4-acetylphenyl)carbamothioyl]-3-thiophen-2-ylprop-2-enamide
CID 922827
N-[[(2-chlorobenzoyl)amino]carbamothioyl]-3-thiophen-2-ylprop-2-enamide
CID 5208024
N-[[(3-chlorobenzoyl)amino]carbamothioyl]-3-thiophen-2-ylprop-2-enamide
CID 5208020
4-oxo-N-phenyl-4-[2-(3-thiophen-2-ylprop-2-enoylcarbamothioyl)hydrazinyl]butanamide
CID 5208263
2-chloro-N-[[[4-(cyclopropanecarbonylamino)benzoyl]amino]carbamothioyl]benzamide
CID 3542789
(E)-N-[[(2-methylbenzoyl)amino]carbamothioyl]-3-thiophen-2-ylprop-2-enamide
CID 6301421

Frequently Asked Questions

What is the IUPAC name of N-[4-[[[(E)-3-thiophen-2-ylprop-2-enoyl]carbamothioylamino]carbamoyl]phenyl]cyclopropanecarboxamide?
The IUPAC name of N-[4-[[[(E)-3-thiophen-2-ylprop-2-enoyl]carbamothioylamino]carbamoyl]phenyl]cyclopropanecarboxamide (CID 6301733) is N-[4-[[[(E)-3-thiophen-2-ylprop-2-enoyl]carbamothioylamino]carbamoyl]phenyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[4-[[[(E)-3-thiophen-2-ylprop-2-enoyl]carbamothioylamino]carbamoyl]phenyl]cyclopropanecarboxamide?
The canonical SMILES for N-[4-[[[(E)-3-thiophen-2-ylprop-2-enoyl]carbamothioylamino]carbamoyl]phenyl]cyclopropanecarboxamide is O=C(/C=C/c1cccs1)NC(=S)NNC(=O)c1ccc(NC(=O)C2CC2)cc1.
What is the InChIKey of N-[4-[[[(E)-3-thiophen-2-ylprop-2-enoyl]carbamothioylamino]carbamoyl]phenyl]cyclopropanecarboxamide?
The InChIKey is RBHXTICZNRHAPX-MDZDMXLPSA-N. The full InChI is InChI=1S/C19H18N4O3S2/c24-16(10-9-15-2-1-11-28-15)21-19(27)23-22-18(26)13-5-7-14(8-6-13)20-17(25)12-3-4-12/h1-2,5-12H,3-4H2,(H,20,25)(H,22,26)(H2,21,23,24,27)/b10-9+.
What are the key properties of N-[4-[[[(E)-3-thiophen-2-ylprop-2-enoyl]carbamothioylamino]carbamoyl]phenyl]cyclopropanecarboxamide?
N-[4-[[[(E)-3-thiophen-2-ylprop-2-enoyl]carbamothioylamino]carbamoyl]phenyl]cyclopropanecarboxamide has a molecular weight of 414.51 g/mol, XLogP of 2.45, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[[(E)-3-thiophen-2-ylprop-2-enoyl]carbamothioylamino]carbamoyl]phenyl]cyclopropanecarboxamide is sourced from PubChem (CID 6301733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).