N-[[4-(diethylamino)phenyl]carbamothioyl]cyclobutanecarboxamide

C16H23N3OS — CID 1226715

IUPACN-[[4-(diethylamino)phenyl]carbamothioyl]cyclobutanecarboxamide
SMILESCCN(CC)c1ccc(NC(=S)NC(=O)C2CCC2)cc1
InChIInChI=1S/C16H23N3OS/c1-3-19(4-2)14-10-8-13(9-11-14)17-16(21)18-15(20)12-6-5-7-12/h8-12H,3-7H2,1-2H3,(H2,17,18,20,21)
InChIKeyMLJQRFJOPRGMKO-UHFFFAOYSA-N
MW305.45 g/mol
LogP3.15
Rot. Bonds5

About N-[[4-(diethylamino)phenyl]carbamothioyl]cyclobutanecarboxamide

N-[[4-(diethylamino)phenyl]carbamothioyl]cyclobutanecarboxamide (PubChem CID 1226715) has the molecular formula C16H23N3OS and a molecular weight of 305.45 g/mol. Its IUPAC name is N-[[4-(diethylamino)phenyl]carbamothioyl]cyclobutanecarboxamide.

Molecular Properties

Compound NameN-[[4-(diethylamino)phenyl]carbamothioyl]cyclobutanecarboxamide
PubChem CID1226715
Molecular FormulaC16H23N3OS
Molecular Weight305.45 g/mol
Exact Mass305.16
IUPAC NameN-[[4-(diethylamino)phenyl]carbamothioyl]cyclobutanecarboxamide
SMILESCCN(CC)c1ccc(NC(=S)NC(=O)C2CCC2)cc1
InChIInChI=1S/C16H23N3OS/c1-3-19(4-2)14-10-8-13(9-11-14)17-16(21)18-15(20)12-6-5-7-12/h8-12H,3-7H2,1-2H3,(H2,17,18,20,21)
InChIKeyMLJQRFJOPRGMKO-UHFFFAOYSA-N
XLogP3.15
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.45
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[[4-(diethylamino)phenyl]carbamothioyl]cyclobutanecarboxamide?
The IUPAC name of N-[[4-(diethylamino)phenyl]carbamothioyl]cyclobutanecarboxamide (CID 1226715) is N-[[4-(diethylamino)phenyl]carbamothioyl]cyclobutanecarboxamide.
What is the SMILES notation for N-[[4-(diethylamino)phenyl]carbamothioyl]cyclobutanecarboxamide?
The canonical SMILES for N-[[4-(diethylamino)phenyl]carbamothioyl]cyclobutanecarboxamide is CCN(CC)c1ccc(NC(=S)NC(=O)C2CCC2)cc1.
What is the InChIKey of N-[[4-(diethylamino)phenyl]carbamothioyl]cyclobutanecarboxamide?
The InChIKey is MLJQRFJOPRGMKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3OS/c1-3-19(4-2)14-10-8-13(9-11-14)17-16(21)18-15(20)12-6-5-7-12/h8-12H,3-7H2,1-2H3,(H2,17,18,20,21).
What are the key properties of N-[[4-(diethylamino)phenyl]carbamothioyl]cyclobutanecarboxamide?
N-[[4-(diethylamino)phenyl]carbamothioyl]cyclobutanecarboxamide has a molecular weight of 305.45 g/mol, XLogP of 3.15, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(diethylamino)phenyl]carbamothioyl]cyclobutanecarboxamide is sourced from PubChem (CID 1226715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).