N-[4-[[1-(dimethylamino)cyclohexyl]methylcarbamothioyl]phenyl]acetamide

C18H27N3OS — CID 2538200

IUPACN-[4-[[1-(dimethylamino)cyclohexyl]methylcarbamothioyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(C(=S)NCC2(N(C)C)CCCCC2)cc1
InChIInChI=1S/C18H27N3OS/c1-14(22)20-16-9-7-15(8-10-16)17(23)19-13-18(21(2)3)11-5-4-6-12-18/h7-10H,4-6,11-13H2,1-3H3,(H,19,23)(H,20,22)
InChIKeyMKMJHWGWQCFTDE-UHFFFAOYSA-N
MW333.50 g/mol
LogP3.17
Rot. Bonds5

About N-[4-[[1-(dimethylamino)cyclohexyl]methylcarbamothioyl]phenyl]acetamide

N-[4-[[1-(dimethylamino)cyclohexyl]methylcarbamothioyl]phenyl]acetamide (PubChem CID 2538200) has the molecular formula C18H27N3OS and a molecular weight of 333.50 g/mol. Its IUPAC name is N-[4-[[1-(dimethylamino)cyclohexyl]methylcarbamothioyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[[1-(dimethylamino)cyclohexyl]methylcarbamothioyl]phenyl]acetamide
PubChem CID2538200
Molecular FormulaC18H27N3OS
Molecular Weight333.50 g/mol
Exact Mass333.19
IUPAC NameN-[4-[[1-(dimethylamino)cyclohexyl]methylcarbamothioyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(C(=S)NCC2(N(C)C)CCCCC2)cc1
InChIInChI=1S/C18H27N3OS/c1-14(22)20-16-9-7-15(8-10-16)17(23)19-13-18(21(2)3)11-5-4-6-12-18/h7-10H,4-6,11-13H2,1-3H3,(H,19,23)(H,20,22)
InChIKeyMKMJHWGWQCFTDE-UHFFFAOYSA-N
XLogP3.17
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.50
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[1-(dimethylamino)cyclohexyl]methylcarbamothioyl]phenyl]acetamide?
The IUPAC name of N-[4-[[1-(dimethylamino)cyclohexyl]methylcarbamothioyl]phenyl]acetamide (CID 2538200) is N-[4-[[1-(dimethylamino)cyclohexyl]methylcarbamothioyl]phenyl]acetamide.
What is the SMILES notation for N-[4-[[1-(dimethylamino)cyclohexyl]methylcarbamothioyl]phenyl]acetamide?
The canonical SMILES for N-[4-[[1-(dimethylamino)cyclohexyl]methylcarbamothioyl]phenyl]acetamide is CC(=O)Nc1ccc(C(=S)NCC2(N(C)C)CCCCC2)cc1.
What is the InChIKey of N-[4-[[1-(dimethylamino)cyclohexyl]methylcarbamothioyl]phenyl]acetamide?
The InChIKey is MKMJHWGWQCFTDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3OS/c1-14(22)20-16-9-7-15(8-10-16)17(23)19-13-18(21(2)3)11-5-4-6-12-18/h7-10H,4-6,11-13H2,1-3H3,(H,19,23)(H,20,22).
What are the key properties of N-[4-[[1-(dimethylamino)cyclohexyl]methylcarbamothioyl]phenyl]acetamide?
N-[4-[[1-(dimethylamino)cyclohexyl]methylcarbamothioyl]phenyl]acetamide has a molecular weight of 333.50 g/mol, XLogP of 3.17, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[1-(dimethylamino)cyclohexyl]methylcarbamothioyl]phenyl]acetamide is sourced from PubChem (CID 2538200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).