(Z)-N-[(5-chloro-2-pyridinyl)carbamothioyl]-3-(furan-2-yl)prop-2-enamide

C13H10ClN3O2S — CID 2205813

IUPAC(Z)-N-[(5-chloro-2-pyridinyl)carbamothioyl]-3-(furan-2-yl)prop-2-enamide
SMILESO=C(/C=C\c1ccco1)NC(=S)Nc1ccc(Cl)cn1
InChIInChI=1S/C13H10ClN3O2S/c14-9-3-5-11(15-8-9)16-13(20)17-12(18)6-4-10-2-1-7-19-10/h1-8H,(H2,15,16,17,18,20)/b6-4-
InChIKeyACIWBHNDIAHSSP-XQRVVYSFSA-N
MW307.76 g/mol
LogP2.85
Rot. Bonds3

About (Z)-N-[(5-chloro-2-pyridinyl)carbamothioyl]-3-(furan-2-yl)prop-2-enamide

(Z)-N-[(5-chloro-2-pyridinyl)carbamothioyl]-3-(furan-2-yl)prop-2-enamide (PubChem CID 2205813) has the molecular formula C13H10ClN3O2S and a molecular weight of 307.76 g/mol. Its IUPAC name is (Z)-N-[(5-chloro-2-pyridinyl)carbamothioyl]-3-(furan-2-yl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-N-[(5-chloro-2-pyridinyl)carbamothioyl]-3-(furan-2-yl)prop-2-enamide
PubChem CID2205813
Molecular FormulaC13H10ClN3O2S
Molecular Weight307.76 g/mol
Exact Mass307.02
IUPAC Name(Z)-N-[(5-chloro-2-pyridinyl)carbamothioyl]-3-(furan-2-yl)prop-2-enamide
SMILESO=C(/C=C\c1ccco1)NC(=S)Nc1ccc(Cl)cn1
InChIInChI=1S/C13H10ClN3O2S/c14-9-3-5-11(15-8-9)16-13(20)17-12(18)6-4-10-2-1-7-19-10/h1-8H,(H2,15,16,17,18,20)/b6-4-
InChIKeyACIWBHNDIAHSSP-XQRVVYSFSA-N
XLogP2.85
TPSA67.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.76
LogP ≤ 52.85
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

(E)-N-(5-chloro-2-pyridinyl)-3-(furan-2-yl)prop-2-enamide
CID 6026462
3-(furan-2-yl)-N-[(5-iodo-2-pyridinyl)carbamothioyl]prop-2-enamide
CID 4504040
(E)-3-(furan-2-yl)-N-[(2,4,6-trichlorophenyl)carbamothioyl]prop-2-enamide
CID 1040010
3-(furan-2-yl)-N-[(2,4,6-trichlorophenyl)carbamothioyl]prop-2-enamide
CID 1040009
N-[(3-chloro-4-fluorophenyl)carbamothioyl]-3-(furan-2-yl)prop-2-enamide
CID 4927303
3-(furan-2-yl)-N-[[4-[4-[3-(furan-2-yl)prop-2-enoylcarbamothioylamino]phenyl]phenyl]carbamothioyl]prop-2-enamide
CID 3789012
(Z)-3-(furan-2-yl)-N-[[4-[4-[[(E)-3-(furan-2-yl)prop-2-enoyl]carbamothioylamino]phenyl]phenyl]carbamothioyl]prop-2-enamide
CID 25250780
(E)-N-[[(2,4-dichlorobenzoyl)amino]carbamothioyl]-3-(furan-2-yl)prop-2-enamide
CID 6134681
N-[[4-(acetylcarbamothioylamino)phenyl]carbamothioyl]-3-(furan-2-yl)prop-2-enamide
CID 3718285
N-[(5-bromo-2-pyridinyl)carbamothioyl]-3-(4-chlorophenyl)prop-2-enamide
CID 1345680
methyl N-[[(E)-3-(furan-2-yl)prop-2-enoyl]carbamothioylamino]carbamate
CID 6134787
N-[(5-chloro-2-pyridinyl)carbamothioyl]acetamide
CID 6457327

Frequently Asked Questions

What is the IUPAC name of (Z)-N-[(5-chloro-2-pyridinyl)carbamothioyl]-3-(furan-2-yl)prop-2-enamide?
The IUPAC name of (Z)-N-[(5-chloro-2-pyridinyl)carbamothioyl]-3-(furan-2-yl)prop-2-enamide (CID 2205813) is (Z)-N-[(5-chloro-2-pyridinyl)carbamothioyl]-3-(furan-2-yl)prop-2-enamide.
What is the SMILES notation for (Z)-N-[(5-chloro-2-pyridinyl)carbamothioyl]-3-(furan-2-yl)prop-2-enamide?
The canonical SMILES for (Z)-N-[(5-chloro-2-pyridinyl)carbamothioyl]-3-(furan-2-yl)prop-2-enamide is O=C(/C=C\c1ccco1)NC(=S)Nc1ccc(Cl)cn1.
What is the InChIKey of (Z)-N-[(5-chloro-2-pyridinyl)carbamothioyl]-3-(furan-2-yl)prop-2-enamide?
The InChIKey is ACIWBHNDIAHSSP-XQRVVYSFSA-N. The full InChI is InChI=1S/C13H10ClN3O2S/c14-9-3-5-11(15-8-9)16-13(20)17-12(18)6-4-10-2-1-7-19-10/h1-8H,(H2,15,16,17,18,20)/b6-4-.
What are the key properties of (Z)-N-[(5-chloro-2-pyridinyl)carbamothioyl]-3-(furan-2-yl)prop-2-enamide?
(Z)-N-[(5-chloro-2-pyridinyl)carbamothioyl]-3-(furan-2-yl)prop-2-enamide has a molecular weight of 307.76 g/mol, XLogP of 2.85, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-[(5-chloro-2-pyridinyl)carbamothioyl]-3-(furan-2-yl)prop-2-enamide is sourced from PubChem (CID 2205813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).