N-[(3-chloro-4-morpholin-4-ylphenyl)carbamothioyl]thiophene-2-carboxamide

C16H16ClN3O2S2 — CID 1047584

IUPACN-[(3-chloro-4-morpholin-4-ylphenyl)carbamothioyl]thiophene-2-carboxamide
SMILESO=C(NC(=S)Nc1ccc(N2CCOCC2)c(Cl)c1)c1cccs1
InChIInChI=1S/C16H16ClN3O2S2/c17-12-10-11(3-4-13(12)20-5-7-22-8-6-20)18-16(23)19-15(21)14-2-1-9-24-14/h1-4,9-10H,5-8H2,(H2,18,19,21,23)
InChIKeyBMABBSQVCNNHIU-UHFFFAOYSA-N
MW381.91 g/mol
LogP3.36
Rot. Bonds3

About N-[(3-chloro-4-morpholin-4-ylphenyl)carbamothioyl]thiophene-2-carboxamide

N-[(3-chloro-4-morpholin-4-ylphenyl)carbamothioyl]thiophene-2-carboxamide (PubChem CID 1047584) has the molecular formula C16H16ClN3O2S2 and a molecular weight of 381.91 g/mol. Its IUPAC name is N-[(3-chloro-4-morpholin-4-ylphenyl)carbamothioyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(3-chloro-4-morpholin-4-ylphenyl)carbamothioyl]thiophene-2-carboxamide
PubChem CID1047584
Molecular FormulaC16H16ClN3O2S2
Molecular Weight381.91 g/mol
Exact Mass381.04
IUPAC NameN-[(3-chloro-4-morpholin-4-ylphenyl)carbamothioyl]thiophene-2-carboxamide
SMILESO=C(NC(=S)Nc1ccc(N2CCOCC2)c(Cl)c1)c1cccs1
InChIInChI=1S/C16H16ClN3O2S2/c17-12-10-11(3-4-13(12)20-5-7-22-8-6-20)18-16(23)19-15(21)14-2-1-9-24-14/h1-4,9-10H,5-8H2,(H2,18,19,21,23)
InChIKeyBMABBSQVCNNHIU-UHFFFAOYSA-N
XLogP3.36
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.91
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-4-morpholin-4-ylphenyl)carbamothioyl]thiophene-2-carboxamide?
The IUPAC name of N-[(3-chloro-4-morpholin-4-ylphenyl)carbamothioyl]thiophene-2-carboxamide (CID 1047584) is N-[(3-chloro-4-morpholin-4-ylphenyl)carbamothioyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[(3-chloro-4-morpholin-4-ylphenyl)carbamothioyl]thiophene-2-carboxamide?
The canonical SMILES for N-[(3-chloro-4-morpholin-4-ylphenyl)carbamothioyl]thiophene-2-carboxamide is O=C(NC(=S)Nc1ccc(N2CCOCC2)c(Cl)c1)c1cccs1.
What is the InChIKey of N-[(3-chloro-4-morpholin-4-ylphenyl)carbamothioyl]thiophene-2-carboxamide?
The InChIKey is BMABBSQVCNNHIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN3O2S2/c17-12-10-11(3-4-13(12)20-5-7-22-8-6-20)18-16(23)19-15(21)14-2-1-9-24-14/h1-4,9-10H,5-8H2,(H2,18,19,21,23).
What are the key properties of N-[(3-chloro-4-morpholin-4-ylphenyl)carbamothioyl]thiophene-2-carboxamide?
N-[(3-chloro-4-morpholin-4-ylphenyl)carbamothioyl]thiophene-2-carboxamide has a molecular weight of 381.91 g/mol, XLogP of 3.36, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-4-morpholin-4-ylphenyl)carbamothioyl]thiophene-2-carboxamide is sourced from PubChem (CID 1047584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).