N-(4-aminobutyl)benzenecarbothioamide

C11H16N2S — CID 172849592

IUPACN-(4-aminobutyl)benzenecarbothioamide
SMILESNCCCCNC(=S)c1ccccc1
InChIInChI=1S/C11H16N2S/c12-8-4-5-9-13-11(14)10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9,12H2,(H,13,14)
InChIKeyXWSWYUWTPGUQCK-UHFFFAOYSA-N
MW208.33 g/mol
LogP1.69
Rot. Bonds5

About N-(4-aminobutyl)benzenecarbothioamide

N-(4-aminobutyl)benzenecarbothioamide (PubChem CID 172849592) has the molecular formula C11H16N2S and a molecular weight of 208.33 g/mol. Its IUPAC name is N-(4-aminobutyl)benzenecarbothioamide.

Molecular Properties

Compound NameN-(4-aminobutyl)benzenecarbothioamide
PubChem CID172849592
Molecular FormulaC11H16N2S
Molecular Weight208.33 g/mol
Exact Mass208.10
IUPAC NameN-(4-aminobutyl)benzenecarbothioamide
SMILESNCCCCNC(=S)c1ccccc1
InChIInChI=1S/C11H16N2S/c12-8-4-5-9-13-11(14)10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9,12H2,(H,13,14)
InChIKeyXWSWYUWTPGUQCK-UHFFFAOYSA-N
XLogP1.69
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.33
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-Methylbenzylamine
CID 7669
N-Benzylphenethylamine
CID 65055
N,N'-Dibenzylthiourea
CID 838375
Dibenzylamine
CID 7656
Benzathine
CID 8793
1-Benzylpiperazine
CID 75994
Dibenzylrubeanic acid
CID 678653
Isopropylbenzylamine
CID 66024
N-Ethylbenzylamine
CID 84352
N-(Phenylmethyl)thiourea
CID 737375
N-(1,1-Dimethylethyl)benzenemethanamine
CID 76908
1-Pyrrolidineethanethioamide, N-(2-phenylethyl)-2-thioxo-
CID 749377

Frequently Asked Questions

What is the IUPAC name of N-(4-aminobutyl)benzenecarbothioamide?
The IUPAC name of N-(4-aminobutyl)benzenecarbothioamide (CID 172849592) is N-(4-aminobutyl)benzenecarbothioamide.
What is the SMILES notation for N-(4-aminobutyl)benzenecarbothioamide?
The canonical SMILES for N-(4-aminobutyl)benzenecarbothioamide is NCCCCNC(=S)c1ccccc1.
What is the InChIKey of N-(4-aminobutyl)benzenecarbothioamide?
The InChIKey is XWSWYUWTPGUQCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2S/c12-8-4-5-9-13-11(14)10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9,12H2,(H,13,14).
What are the key properties of N-(4-aminobutyl)benzenecarbothioamide?
N-(4-aminobutyl)benzenecarbothioamide has a molecular weight of 208.33 g/mol, XLogP of 1.69, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-aminobutyl)benzenecarbothioamide is sourced from PubChem (CID 172849592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).