1-amino-3-butyl-1-methylthiourea

C6H15N3S — CID 2375050

IUPAC1-amino-3-butyl-1-methylthiourea
SMILESCCCCNC(=S)N(C)N
InChIInChI=1S/C6H15N3S/c1-3-4-5-8-6(10)9(2)7/h3-5,7H2,1-2H3,(H,8,10)
InChIKeyUCHWVZFMSFKPTL-UHFFFAOYSA-N
MW161.27 g/mol
LogP0.47
Rot. Bonds3

About 1-amino-3-butyl-1-methylthiourea

1-amino-3-butyl-1-methylthiourea (PubChem CID 2375050) has the molecular formula C6H15N3S and a molecular weight of 161.27 g/mol. Its IUPAC name is 1-amino-3-butyl-1-methylthiourea.

Molecular Properties

Compound Name1-amino-3-butyl-1-methylthiourea
PubChem CID2375050
Molecular FormulaC6H15N3S
Molecular Weight161.27 g/mol
Exact Mass161.10
IUPAC Name1-amino-3-butyl-1-methylthiourea
SMILESCCCCNC(=S)N(C)N
InChIInChI=1S/C6H15N3S/c1-3-4-5-8-6(10)9(2)7/h3-5,7H2,1-2H3,(H,8,10)
InChIKeyUCHWVZFMSFKPTL-UHFFFAOYSA-N
XLogP0.47
TPSA41.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.27
LogP ≤ 50.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', '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-Amino-1-butylthiourea
CID 1810303
3-Amino-1-(butan-2-yl)-3-methylthiourea
CID 16226736
3-Amino-1-(3-methylbutyl)thiourea
CID 5151427
n-Propylhydrazinecarbothioamide
CID 1810736
3-Amino-3-methyl-1-(2-methylpropyl)thiourea
CID 7130862
N-methyldiazinane-1-carbothioamide
CID 85965209
4-Sec-butyl-thiosemicarbazide
CID 3962768
N-Ethyl-2,2-dimethylhydrazine-1-carbothioamide
CID 4253634
1-Butyl-3-methylthiourea
CID 12666002
Hydrazinecarbothioamide, 1,2-dimethyl-N-(1-methylethyl)-
CID 12077099
1-Amino-3-(4-fluorobutyl)thiourea
CID 130592976
N-butylhydrazine-1,2-dicarbothioamide
CID 12421602

Frequently Asked Questions

What is the IUPAC name of 1-amino-3-butyl-1-methylthiourea?
The IUPAC name of 1-amino-3-butyl-1-methylthiourea (CID 2375050) is 1-amino-3-butyl-1-methylthiourea.
What is the SMILES notation for 1-amino-3-butyl-1-methylthiourea?
The canonical SMILES for 1-amino-3-butyl-1-methylthiourea is CCCCNC(=S)N(C)N.
What is the InChIKey of 1-amino-3-butyl-1-methylthiourea?
The InChIKey is UCHWVZFMSFKPTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H15N3S/c1-3-4-5-8-6(10)9(2)7/h3-5,7H2,1-2H3,(H,8,10).
What are the key properties of 1-amino-3-butyl-1-methylthiourea?
1-amino-3-butyl-1-methylthiourea has a molecular weight of 161.27 g/mol, XLogP of 0.47, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-butyl-1-methylthiourea is sourced from PubChem (CID 2375050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).