N-[[(4-methylbenzoyl)amino]carbamothioyl]furan-2-carboxamide

C14H13N3O3S — CID 3132648

IUPACN-[[(4-methylbenzoyl)amino]carbamothioyl]furan-2-carboxamide
SMILESCc1ccc(C(=O)NNC(=S)NC(=O)c2ccco2)cc1
InChIInChI=1S/C14H13N3O3S/c1-9-4-6-10(7-5-9)12(18)16-17-14(21)15-13(19)11-3-2-8-20-11/h2-8H,1H3,(H,16,18)(H2,15,17,19,21)
InChIKeyIVPMXCBELLRFLV-UHFFFAOYSA-N
MW303.34 g/mol
LogP1.54
Rot. Bonds2

About N-[[(4-methylbenzoyl)amino]carbamothioyl]furan-2-carboxamide

N-[[(4-methylbenzoyl)amino]carbamothioyl]furan-2-carboxamide (PubChem CID 3132648) has the molecular formula C14H13N3O3S and a molecular weight of 303.34 g/mol. Its IUPAC name is N-[[(4-methylbenzoyl)amino]carbamothioyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[[(4-methylbenzoyl)amino]carbamothioyl]furan-2-carboxamide
PubChem CID3132648
Molecular FormulaC14H13N3O3S
Molecular Weight303.34 g/mol
Exact Mass303.07
IUPAC NameN-[[(4-methylbenzoyl)amino]carbamothioyl]furan-2-carboxamide
SMILESCc1ccc(C(=O)NNC(=S)NC(=O)c2ccco2)cc1
InChIInChI=1S/C14H13N3O3S/c1-9-4-6-10(7-5-9)12(18)16-17-14(21)15-13(19)11-3-2-8-20-11/h2-8H,1H3,(H,16,18)(H2,15,17,19,21)
InChIKeyIVPMXCBELLRFLV-UHFFFAOYSA-N
XLogP1.54
TPSA83.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.34
LogP ≤ 51.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2-furoyl)-N-(2-methylphenyl)hydrazinecarbothioamide
CID 843888
N'-benzoyl-2-furohydrazide
CID 687074
N-(furan-2-ylmethylcarbamothioyl)-4-methoxybenzamide
CID 732440
1-[(2,2-Diphenylacetyl)amino]-3-(furan-2-ylmethyl)thiourea
CID 1842917
N-{[(2-furylcarbonylamino)amino]thioxomethyl}benzamide
CID 2729195
N1-(2-furylmethyl)-2-[4-(tert-butyl)benzoyl]hydrazine-1-carbothioamide
CID 2743313
1-[[2-Furanyl(oxo)methyl]amino]-3-(3-methylphenyl)thiourea
CID 844572
1-Benzyl-3-[(5-bromofuran-2-carbonyl)amino]thiourea
CID 999669
3-(4-Bromo-phenyl)-N-[N'-(furan-2-carbonyl)-hydrazinocarbothioyl]-acrylamide
CID 1847696
N-{[2-(2-methoxybenzoyl)hydrazino]carbonothioyl}-2-furamide
CID 1653161
N-({2-[(4-propylphenoxy)acetyl]hydrazino}carbothioyl)-2-furamide
CID 1752641
N-({2-[(2-methylphenoxy)acetyl]hydrazino}carbothioyl)-2-furamide
CID 1788577

Frequently Asked Questions

What is the IUPAC name of N-[[(4-methylbenzoyl)amino]carbamothioyl]furan-2-carboxamide?
The IUPAC name of N-[[(4-methylbenzoyl)amino]carbamothioyl]furan-2-carboxamide (CID 3132648) is N-[[(4-methylbenzoyl)amino]carbamothioyl]furan-2-carboxamide.
What is the SMILES notation for N-[[(4-methylbenzoyl)amino]carbamothioyl]furan-2-carboxamide?
The canonical SMILES for N-[[(4-methylbenzoyl)amino]carbamothioyl]furan-2-carboxamide is Cc1ccc(C(=O)NNC(=S)NC(=O)c2ccco2)cc1.
What is the InChIKey of N-[[(4-methylbenzoyl)amino]carbamothioyl]furan-2-carboxamide?
The InChIKey is IVPMXCBELLRFLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O3S/c1-9-4-6-10(7-5-9)12(18)16-17-14(21)15-13(19)11-3-2-8-20-11/h2-8H,1H3,(H,16,18)(H2,15,17,19,21).
What are the key properties of N-[[(4-methylbenzoyl)amino]carbamothioyl]furan-2-carboxamide?
N-[[(4-methylbenzoyl)amino]carbamothioyl]furan-2-carboxamide has a molecular weight of 303.34 g/mol, XLogP of 1.54, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(4-methylbenzoyl)amino]carbamothioyl]furan-2-carboxamide is sourced from PubChem (CID 3132648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).