N-butylcarbamothioyl chloride

C5H10ClNS — CID 135275967

IUPACN-butylcarbamothioyl chloride
SMILESCCCCNC(=S)Cl
InChIInChI=1S/C5H10ClNS/c1-2-3-4-7-5(6)8/h2-4H2,1H3,(H,7,8)
InChIKeyBGABHZOTLVPSEL-UHFFFAOYSA-N
MW151.66 g/mol
LogP1.90
Rot. Bonds3

About N-butylcarbamothioyl chloride

N-butylcarbamothioyl chloride (PubChem CID 135275967) has the molecular formula C5H10ClNS and a molecular weight of 151.66 g/mol. Its IUPAC name is N-butylcarbamothioyl chloride.

Molecular Properties

Compound NameN-butylcarbamothioyl chloride
PubChem CID135275967
Molecular FormulaC5H10ClNS
Molecular Weight151.66 g/mol
Exact Mass151.02
IUPAC NameN-butylcarbamothioyl chloride
SMILESCCCCNC(=S)Cl
InChIInChI=1S/C5H10ClNS/c1-2-3-4-7-5(6)8/h2-4H2,1H3,(H,7,8)
InChIKeyBGABHZOTLVPSEL-UHFFFAOYSA-N
XLogP1.90
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.66
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-butyl-3-(butylcarbamothioylamino)thiourea
CID 5386096
N-butylcarbamoyl chloride
CID 14251115
1-butyl-3-heptylthiourea
CID 19650868
1-butyl-3-(3-hydroxypropyl)thiourea
CID 127063787
N-butylheptanethioamide
CID 88529052
3-butyl-1-hydroxy-1-methylthiourea
CID 26793617
N-butyl-3-(butylamino)-3-sulfanylidenepropanamide
CID 121220053
butyl N-butylcarbamodithioate;tungsten
CID 174676976
1-butyl-3-(3,3-dimethylbutyl)thiourea
CID 115580660
N-butylazetidine-1-carbothioamide
CID 115576699
hexane;hypochlorous acid
CID 88775298
N,N'-didodecylheptanedithioamide
CID 23451988

Frequently Asked Questions

What is the IUPAC name of N-butylcarbamothioyl chloride?
The IUPAC name of N-butylcarbamothioyl chloride (CID 135275967) is N-butylcarbamothioyl chloride.
What is the SMILES notation for N-butylcarbamothioyl chloride?
The canonical SMILES for N-butylcarbamothioyl chloride is CCCCNC(=S)Cl.
What is the InChIKey of N-butylcarbamothioyl chloride?
The InChIKey is BGABHZOTLVPSEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10ClNS/c1-2-3-4-7-5(6)8/h2-4H2,1H3,(H,7,8).
What are the key properties of N-butylcarbamothioyl chloride?
N-butylcarbamothioyl chloride has a molecular weight of 151.66 g/mol, XLogP of 1.90, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-butylcarbamothioyl chloride is sourced from PubChem (CID 135275967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).