N-[4-(didodecylcarbamothioylamino)anilino]formamide

C32H58N4OS — CID 88765061

IUPACN-[4-(didodecylcarbamothioylamino)anilino]formamide
SMILESCCCCCCCCCCCCN(CCCCCCCCCCCC)C(=S)Nc1ccc(NNC=O)cc1
InChIInChI=1S/C32H58N4OS/c1-3-5-7-9-11-13-15-17-19-21-27-36(28-22-20-18-16-14-12-10-8-6-4-2)32(38)34-30-23-25-31(26-24-30)35-33-29-37/h23-26,29,35H,3-22,27-28H2,1-2H3,(H,33,37)(H,34,38)
InChIKeyLCBOUDABRATLPU-UHFFFAOYSA-N
MW546.91 g/mol
LogP9.60
Rot. Bonds26

About N-[4-(didodecylcarbamothioylamino)anilino]formamide

N-[4-(didodecylcarbamothioylamino)anilino]formamide (PubChem CID 88765061) has the molecular formula C32H58N4OS and a molecular weight of 546.91 g/mol. Its IUPAC name is N-[4-(didodecylcarbamothioylamino)anilino]formamide.

Molecular Properties

Compound NameN-[4-(didodecylcarbamothioylamino)anilino]formamide
PubChem CID88765061
Molecular FormulaC32H58N4OS
Molecular Weight546.91 g/mol
Exact Mass546.43
IUPAC NameN-[4-(didodecylcarbamothioylamino)anilino]formamide
SMILESCCCCCCCCCCCCN(CCCCCCCCCCCC)C(=S)Nc1ccc(NNC=O)cc1
InChIInChI=1S/C32H58N4OS/c1-3-5-7-9-11-13-15-17-19-21-27-36(28-22-20-18-16-14-12-10-8-6-4-2)32(38)34-30-23-25-31(26-24-30)35-33-29-37/h23-26,29,35H,3-22,27-28H2,1-2H3,(H,33,37)(H,34,38)
InChIKeyLCBOUDABRATLPU-UHFFFAOYSA-N
XLogP9.60
TPSA56.40 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds26
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.91
LogP ≤ 59.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-(4-acetylphenyl)-1,1-dipentylthiourea
CID 19653315
3-(3,4-dichlorophenyl)-1,1-dipentylthiourea
CID 19653299
1,1-dibutyl-3-phenylthiourea
CID 3101699
N-[4-(2-formylhydrazinyl)phenyl]-2-heptylsulfanylacetamide
CID 71344097
1,1-dihexyl-3-[4-(pyrimidin-2-ylsulfamoyl)phenyl]thiourea
CID 19653425
methyl 3-(dihexylcarbamothioylamino)benzoate
CID 4001318
3-(3-fluorophenyl)-1,1-dihexylthiourea
CID 19653368
3-(3,4-dimethoxyphenyl)-1,1-dipentylthiourea
CID 17299033
N-[4-(dimethylaminocarbamothioylamino)anilino]formamide
CID 20566456
3-(4-butan-2-ylphenyl)-1,1-dibutylthiourea
CID 17283656
3-(1,3-benzodioxol-5-yl)-1,1-dipentylthiourea
CID 19653308
1,1-dibutyl-3-(3,4-dichlorophenyl)thiourea
CID 19653145

Frequently Asked Questions

What is the IUPAC name of N-[4-(didodecylcarbamothioylamino)anilino]formamide?
The IUPAC name of N-[4-(didodecylcarbamothioylamino)anilino]formamide (CID 88765061) is N-[4-(didodecylcarbamothioylamino)anilino]formamide.
What is the SMILES notation for N-[4-(didodecylcarbamothioylamino)anilino]formamide?
The canonical SMILES for N-[4-(didodecylcarbamothioylamino)anilino]formamide is CCCCCCCCCCCCN(CCCCCCCCCCCC)C(=S)Nc1ccc(NNC=O)cc1.
What is the InChIKey of N-[4-(didodecylcarbamothioylamino)anilino]formamide?
The InChIKey is LCBOUDABRATLPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H58N4OS/c1-3-5-7-9-11-13-15-17-19-21-27-36(28-22-20-18-16-14-12-10-8-6-4-2)32(38)34-30-23-25-31(26-24-30)35-33-29-37/h23-26,29,35H,3-22,27-28H2,1-2H3,(H,33,37)(H,34,38).
What are the key properties of N-[4-(didodecylcarbamothioylamino)anilino]formamide?
N-[4-(didodecylcarbamothioylamino)anilino]formamide has a molecular weight of 546.91 g/mol, XLogP of 9.60, 26 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(didodecylcarbamothioylamino)anilino]formamide is sourced from PubChem (CID 88765061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).