N-[[2-(thiophene-2-carbonylcarbamothioylamino)-1,3-benzothiazol-6-yl]carbamothioyl]thiophene-2-carboxamide

C19H13N5O2S5 — CID 17273939

IUPACN-[[2-(thiophene-2-carbonylcarbamothioylamino)-1,3-benzothiazol-6-yl]carbamothioyl]thiophene-2-carboxamide
SMILESO=C(NC(=S)Nc1ccc2nc(NC(=S)NC(=O)c3cccs3)sc2c1)c1cccs1
InChIInChI=1S/C19H13N5O2S5/c25-15(12-3-1-7-29-12)22-17(27)20-10-5-6-11-14(9-10)31-19(21-11)24-18(28)23-16(26)13-4-2-8-30-13/h1-9H,(H2,20,22,25,27)(H2,21,23,24,26,28)
InChIKeyPNINIZHLLOAHKU-UHFFFAOYSA-N
MW503.68 g/mol
LogP4.67
Rot. Bonds4

About N-[[2-(thiophene-2-carbonylcarbamothioylamino)-1,3-benzothiazol-6-yl]carbamothioyl]thiophene-2-carboxamide

N-[[2-(thiophene-2-carbonylcarbamothioylamino)-1,3-benzothiazol-6-yl]carbamothioyl]thiophene-2-carboxamide (PubChem CID 17273939) has the molecular formula C19H13N5O2S5 and a molecular weight of 503.68 g/mol. Its IUPAC name is N-[[2-(thiophene-2-carbonylcarbamothioylamino)-1,3-benzothiazol-6-yl]carbamothioyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[[2-(thiophene-2-carbonylcarbamothioylamino)-1,3-benzothiazol-6-yl]carbamothioyl]thiophene-2-carboxamide
PubChem CID17273939
Molecular FormulaC19H13N5O2S5
Molecular Weight503.68 g/mol
Exact Mass502.97
IUPAC NameN-[[2-(thiophene-2-carbonylcarbamothioylamino)-1,3-benzothiazol-6-yl]carbamothioyl]thiophene-2-carboxamide
SMILESO=C(NC(=S)Nc1ccc2nc(NC(=S)NC(=O)c3cccs3)sc2c1)c1cccs1
InChIInChI=1S/C19H13N5O2S5/c25-15(12-3-1-7-29-12)22-17(27)20-10-5-6-11-14(9-10)31-19(21-11)24-18(28)23-16(26)13-4-2-8-30-13/h1-9H,(H2,20,22,25,27)(H2,21,23,24,26,28)
InChIKeyPNINIZHLLOAHKU-UHFFFAOYSA-N
XLogP4.67
TPSA95.15 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.68
LogP ≤ 54.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[(6-butyl-1,3-benzothiazol-2-yl)carbamothioyl]thiophene-2-carboxamide
CID 5175137
N-[[2-[(3,5-dimethoxybenzoyl)carbamothioylamino]-1,3-benzothiazol-6-yl]carbamothioyl]-3,5-dimethoxybenzamide
CID 5215569
N-[(2-methylsulfanyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-7-yl)carbamothioyl]thiophene-2-carboxamide
CID 90601820
N-(6-tert-butyl-1,3-benzothiazol-2-yl)thiophene-2-carboxamide
CID 53268944
N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)thiophene-2-carboxamide
CID 7615080
N-[[4-(1,3-benzothiazol-2-ylmethyl)phenyl]carbamothioyl]thiophene-2-carboxamide
CID 54859155
N-(phenylcarbamothioyl)thiophene-2-carboxamide
CID 817333
4-phenyl-N-[[2-(propanoylamino)-1,3-benzothiazol-6-yl]carbamothioyl]benzamide
CID 17098569
N-(5,6-dimethyl-1,3-benzothiazol-2-yl)thiophene-2-carboxamide
CID 7524846
N-[(4,7-dimethyl-1,3-benzothiazol-2-yl)carbamothioyl]thiophene-2-carboxamide
CID 17100360
N-[(3-bromophenyl)carbamothioyl]thiophene-2-carboxamide
CID 17099615
N-[(6-acetamido-1,3-benzothiazol-2-yl)carbamothioyl]-2-chloro-4-methylbenzamide
CID 4995122

Frequently Asked Questions

What is the IUPAC name of N-[[2-(thiophene-2-carbonylcarbamothioylamino)-1,3-benzothiazol-6-yl]carbamothioyl]thiophene-2-carboxamide?
The IUPAC name of N-[[2-(thiophene-2-carbonylcarbamothioylamino)-1,3-benzothiazol-6-yl]carbamothioyl]thiophene-2-carboxamide (CID 17273939) is N-[[2-(thiophene-2-carbonylcarbamothioylamino)-1,3-benzothiazol-6-yl]carbamothioyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[[2-(thiophene-2-carbonylcarbamothioylamino)-1,3-benzothiazol-6-yl]carbamothioyl]thiophene-2-carboxamide?
The canonical SMILES for N-[[2-(thiophene-2-carbonylcarbamothioylamino)-1,3-benzothiazol-6-yl]carbamothioyl]thiophene-2-carboxamide is O=C(NC(=S)Nc1ccc2nc(NC(=S)NC(=O)c3cccs3)sc2c1)c1cccs1.
What is the InChIKey of N-[[2-(thiophene-2-carbonylcarbamothioylamino)-1,3-benzothiazol-6-yl]carbamothioyl]thiophene-2-carboxamide?
The InChIKey is PNINIZHLLOAHKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13N5O2S5/c25-15(12-3-1-7-29-12)22-17(27)20-10-5-6-11-14(9-10)31-19(21-11)24-18(28)23-16(26)13-4-2-8-30-13/h1-9H,(H2,20,22,25,27)(H2,21,23,24,26,28).
What are the key properties of N-[[2-(thiophene-2-carbonylcarbamothioylamino)-1,3-benzothiazol-6-yl]carbamothioyl]thiophene-2-carboxamide?
N-[[2-(thiophene-2-carbonylcarbamothioylamino)-1,3-benzothiazol-6-yl]carbamothioyl]thiophene-2-carboxamide has a molecular weight of 503.68 g/mol, XLogP of 4.67, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(thiophene-2-carbonylcarbamothioylamino)-1,3-benzothiazol-6-yl]carbamothioyl]thiophene-2-carboxamide is sourced from PubChem (CID 17273939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).