N-[(5-benzyl-3-carbamoyl-4-methylthiophen-2-yl)carbamothioyl]furan-2-carboxamide

C19H17N3O3S2 — CID 4631871

IUPACN-[(5-benzyl-3-carbamoyl-4-methylthiophen-2-yl)carbamothioyl]furan-2-carboxamide
SMILESCc1c(Cc2ccccc2)sc(NC(=S)NC(=O)c2ccco2)c1C(N)=O
InChIInChI=1S/C19H17N3O3S2/c1-11-14(10-12-6-3-2-4-7-12)27-18(15(11)16(20)23)22-19(26)21-17(24)13-8-5-9-25-13/h2-9H,10H2,1H3,(H2,20,23)(H2,21,22,24,26)
InChIKeyMCQVLKCYZWBQMS-UHFFFAOYSA-N
MW399.50 g/mol
LogP3.47
Rot. Bonds5

About N-[(5-benzyl-3-carbamoyl-4-methylthiophen-2-yl)carbamothioyl]furan-2-carboxamide

N-[(5-benzyl-3-carbamoyl-4-methylthiophen-2-yl)carbamothioyl]furan-2-carboxamide (PubChem CID 4631871) has the molecular formula C19H17N3O3S2 and a molecular weight of 399.50 g/mol. Its IUPAC name is N-[(5-benzyl-3-carbamoyl-4-methylthiophen-2-yl)carbamothioyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[(5-benzyl-3-carbamoyl-4-methylthiophen-2-yl)carbamothioyl]furan-2-carboxamide
PubChem CID4631871
Molecular FormulaC19H17N3O3S2
Molecular Weight399.50 g/mol
Exact Mass399.07
IUPAC NameN-[(5-benzyl-3-carbamoyl-4-methylthiophen-2-yl)carbamothioyl]furan-2-carboxamide
SMILESCc1c(Cc2ccccc2)sc(NC(=S)NC(=O)c2ccco2)c1C(N)=O
InChIInChI=1S/C19H17N3O3S2/c1-11-14(10-12-6-3-2-4-7-12)27-18(15(11)16(20)23)22-19(26)21-17(24)13-8-5-9-25-13/h2-9H,10H2,1H3,(H2,20,23)(H2,21,22,24,26)
InChIKeyMCQVLKCYZWBQMS-UHFFFAOYSA-N
XLogP3.47
TPSA97.36 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.50
LogP ≤ 53.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[(5-benzyl-3-carbamoyl-4-methylthiophen-2-yl)carbamothioyl]furan-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-benzyl-2-[(3-bromobenzoyl)carbamothioylamino]-4-methylthiophene-3-carboxamide
CID 54791757
5-benzyl-4-methyl-2-[[2-(2-methylphenoxy)acetyl]carbamothioylamino]thiophene-3-carboxamide
CID 4636123
5-benzyl-2-[3-(furan-2-yl)prop-2-enoylamino]-4-methylthiophene-3-carboxamide
CID 1276315
N-[(5-benzyl-3-carbamoyl-4-methylthiophen-2-yl)carbamothioyl]-3-chloro-6-methoxy-1-benzothiophene-2-carboxamide
CID 3401255
5-benzyl-2-[3-(2-chlorophenyl)prop-2-enoylcarbamothioylamino]-4-methylthiophene-3-carboxamide
CID 4509123
5-benzyl-4-methyl-2-[(2-naphthalen-2-yloxyacetyl)carbamothioylamino]thiophene-3-carboxamide
CID 4630980
5-benzyl-4-methyl-2-[(2-naphthalen-1-yloxyacetyl)carbamothioylamino]thiophene-3-carboxamide
CID 3394757
5-benzyl-4-methyl-2-[2-[4-(2-methylpropyl)phenyl]propanoylcarbamothioylamino]thiophene-3-carboxamide
CID 54782509
2-[(5-benzyl-3-carbamoyl-4-methylthiophen-2-yl)carbamoyl]benzoic acid
CID 1016213
5-benzyl-2-[(3-bromo-4-butoxybenzoyl)carbamothioylamino]-4-methylthiophene-3-carboxamide
CID 4956070
5-benzyl-2-[(5-bromo-2-butoxybenzoyl)carbamothioylamino]-4-methylthiophene-3-carboxamide
CID 17350440
5-benzyl-2-[(4-tert-butylbenzoyl)amino]-4-methylthiophene-3-carboxamide
CID 1013520

Frequently Asked Questions

What is the IUPAC name of N-[(5-benzyl-3-carbamoyl-4-methylthiophen-2-yl)carbamothioyl]furan-2-carboxamide?
The IUPAC name of N-[(5-benzyl-3-carbamoyl-4-methylthiophen-2-yl)carbamothioyl]furan-2-carboxamide (CID 4631871) is N-[(5-benzyl-3-carbamoyl-4-methylthiophen-2-yl)carbamothioyl]furan-2-carboxamide.
What is the SMILES notation for N-[(5-benzyl-3-carbamoyl-4-methylthiophen-2-yl)carbamothioyl]furan-2-carboxamide?
The canonical SMILES for N-[(5-benzyl-3-carbamoyl-4-methylthiophen-2-yl)carbamothioyl]furan-2-carboxamide is Cc1c(Cc2ccccc2)sc(NC(=S)NC(=O)c2ccco2)c1C(N)=O.
What is the InChIKey of N-[(5-benzyl-3-carbamoyl-4-methylthiophen-2-yl)carbamothioyl]furan-2-carboxamide?
The InChIKey is MCQVLKCYZWBQMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O3S2/c1-11-14(10-12-6-3-2-4-7-12)27-18(15(11)16(20)23)22-19(26)21-17(24)13-8-5-9-25-13/h2-9H,10H2,1H3,(H2,20,23)(H2,21,22,24,26).
What are the key properties of N-[(5-benzyl-3-carbamoyl-4-methylthiophen-2-yl)carbamothioyl]furan-2-carboxamide?
N-[(5-benzyl-3-carbamoyl-4-methylthiophen-2-yl)carbamothioyl]furan-2-carboxamide has a molecular weight of 399.50 g/mol, XLogP of 3.47, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-benzyl-3-carbamoyl-4-methylthiophen-2-yl)carbamothioyl]furan-2-carboxamide is sourced from PubChem (CID 4631871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).