1-butyl-3-methylthiourea

C6H14N2S — CID 12666002

IUPAC1-butyl-3-methylthiourea
SMILESCCCCNC(=S)NC
InChIInChI=1S/C6H14N2S/c1-3-4-5-8-6(9)7-2/h3-5H2,1-2H3,(H2,7,8,9)
InChIKeyPBOQJGMFSBTLHQ-UHFFFAOYSA-N
MW146.26 g/mol
LogP0.88
Rot. Bonds3

About 1-butyl-3-methylthiourea

1-butyl-3-methylthiourea (PubChem CID 12666002) has the molecular formula C6H14N2S and a molecular weight of 146.26 g/mol. Its IUPAC name is 1-butyl-3-methylthiourea.

Molecular Properties

Compound Name1-butyl-3-methylthiourea
PubChem CID12666002
Molecular FormulaC6H14N2S
Molecular Weight146.26 g/mol
Exact Mass146.09
IUPAC Name1-butyl-3-methylthiourea
SMILESCCCCNC(=S)NC
InChIInChI=1S/C6H14N2S/c1-3-4-5-8-6(9)7-2/h3-5H2,1-2H3,(H2,7,8,9)
InChIKeyPBOQJGMFSBTLHQ-UHFFFAOYSA-N
XLogP0.88
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.26
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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,N'-Diethylthiourea
CID 2735009
N,N'-Dibutylthiourea
CID 2723622
1,3-Diazepane-2-thione
CID 736589
Butylthiourea
CID 1551919
Diisopropylthiourea
CID 2758386
Butylethylthiourea
CID 3032901
Tributylthiourea
CID 3032425
Urea, 1-isopropyl-2-thio-
CID 1711921
Propyl-2-thiourea
CID 1615208
1,3-Dipropyl-2-thiourea
CID 2801214
1-Hexyl-2-thiourea
CID 1810295
1,3,5-Triazine-2(1H)-thione, 5-butyltetrahydro-
CID 3034134

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-methylthiourea?
The IUPAC name of 1-butyl-3-methylthiourea (CID 12666002) is 1-butyl-3-methylthiourea.
What is the SMILES notation for 1-butyl-3-methylthiourea?
The canonical SMILES for 1-butyl-3-methylthiourea is CCCCNC(=S)NC.
What is the InChIKey of 1-butyl-3-methylthiourea?
The InChIKey is PBOQJGMFSBTLHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14N2S/c1-3-4-5-8-6(9)7-2/h3-5H2,1-2H3,(H2,7,8,9).
What are the key properties of 1-butyl-3-methylthiourea?
1-butyl-3-methylthiourea has a molecular weight of 146.26 g/mol, XLogP of 0.88, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-methylthiourea is sourced from PubChem (CID 12666002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).