N-[[4-oxo-4-(propylamino)butan-2-ylidene]amino]thiophene-2-carboxamide

C12H17N3O2S — CID 3108534

IUPACN-[[4-oxo-4-(propylamino)butan-2-ylidene]amino]thiophene-2-carboxamide
SMILESCCCNC(=O)CC(C)=NNC(=O)c1cccs1
InChIInChI=1S/C12H17N3O2S/c1-3-6-13-11(16)8-9(2)14-15-12(17)10-5-4-7-18-10/h4-5,7H,3,6,8H2,1-2H3,(H,13,16)(H,15,17)
InChIKeyPCPZFJBLCQSMBP-UHFFFAOYSA-N
MW267.35 g/mol
LogP1.77
Rot. Bonds6

About N-[[4-oxo-4-(propylamino)butan-2-ylidene]amino]thiophene-2-carboxamide

N-[[4-oxo-4-(propylamino)butan-2-ylidene]amino]thiophene-2-carboxamide (PubChem CID 3108534) has the molecular formula C12H17N3O2S and a molecular weight of 267.35 g/mol. Its IUPAC name is N-[[4-oxo-4-(propylamino)butan-2-ylidene]amino]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[[4-oxo-4-(propylamino)butan-2-ylidene]amino]thiophene-2-carboxamide
PubChem CID3108534
Molecular FormulaC12H17N3O2S
Molecular Weight267.35 g/mol
Exact Mass267.10
IUPAC NameN-[[4-oxo-4-(propylamino)butan-2-ylidene]amino]thiophene-2-carboxamide
SMILESCCCNC(=O)CC(C)=NNC(=O)c1cccs1
InChIInChI=1S/C12H17N3O2S/c1-3-6-13-11(16)8-9(2)14-15-12(17)10-5-4-7-18-10/h4-5,7H,3,6,8H2,1-2H3,(H,13,16)(H,15,17)
InChIKeyPCPZFJBLCQSMBP-UHFFFAOYSA-N
XLogP1.77
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(Z)-pentan-2-ylideneamino]thiophene-2-carboxamide
CID 6088045
N-[2-oxo-2-[[2-oxo-2-[[2-oxo-2-(propylamino)ethyl]amino]ethyl]amino]ethyl]thiophene-2-carboxamide
CID 9163386
N-[[4-oxo-4-(propylamino)butan-2-ylidene]amino]pyridine-3-carboxamide
CID 3313414
1-propyl-3-(thiophene-2-carbonylamino)urea
CID 2727799
N-[(E)-butylideneamino]thiophene-2-carboxamide
CID 6114128
ethyl 2-methyl-3-(thiophene-2-carbonylhydrazinylidene)butanoate
CID 3467381
N-[(Z)-3,3-dimethylbutan-2-ylideneamino]thiophene-2-carboxamide
CID 5391936
N-(pentylcarbamothioyl)thiophene-2-carboxamide
CID 19187814
N-[1-(4-hydroxyphenyl)propylideneamino]thiophene-2-carboxamide
CID 951050
N-(hexylcarbamothioyl)thiophene-2-carboxamide
CID 19187816
N-[1-(2-hydroxyphenyl)ethylideneamino]thiophene-2-carboxamide
CID 761702
N-[(Z)-1-(5-chlorothiophen-2-yl)butylideneamino]thiophene-2-carboxamide
CID 6517677

Frequently Asked Questions

What is the IUPAC name of N-[[4-oxo-4-(propylamino)butan-2-ylidene]amino]thiophene-2-carboxamide?
The IUPAC name of N-[[4-oxo-4-(propylamino)butan-2-ylidene]amino]thiophene-2-carboxamide (CID 3108534) is N-[[4-oxo-4-(propylamino)butan-2-ylidene]amino]thiophene-2-carboxamide.
What is the SMILES notation for N-[[4-oxo-4-(propylamino)butan-2-ylidene]amino]thiophene-2-carboxamide?
The canonical SMILES for N-[[4-oxo-4-(propylamino)butan-2-ylidene]amino]thiophene-2-carboxamide is CCCNC(=O)CC(C)=NNC(=O)c1cccs1.
What is the InChIKey of N-[[4-oxo-4-(propylamino)butan-2-ylidene]amino]thiophene-2-carboxamide?
The InChIKey is PCPZFJBLCQSMBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2S/c1-3-6-13-11(16)8-9(2)14-15-12(17)10-5-4-7-18-10/h4-5,7H,3,6,8H2,1-2H3,(H,13,16)(H,15,17).
What are the key properties of N-[[4-oxo-4-(propylamino)butan-2-ylidene]amino]thiophene-2-carboxamide?
N-[[4-oxo-4-(propylamino)butan-2-ylidene]amino]thiophene-2-carboxamide has a molecular weight of 267.35 g/mol, XLogP of 1.77, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-oxo-4-(propylamino)butan-2-ylidene]amino]thiophene-2-carboxamide is sourced from PubChem (CID 3108534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).