3-butyl-1-(1-cyanopropan-2-yl)-1-methylthiourea

C10H19N3S — CID 116508504

IUPAC3-butyl-1-(1-cyanopropan-2-yl)-1-methylthiourea
SMILESCCCCNC(=S)N(C)C(C)CC#N
InChIInChI=1S/C10H19N3S/c1-4-5-8-12-10(14)13(3)9(2)6-7-11/h9H,4-6,8H2,1-3H3,(H,12,14)
InChIKeyQUOXSVPDIPWCDC-UHFFFAOYSA-N
MW213.35 g/mol
LogP1.89
Rot. Bonds5

About 3-butyl-1-(1-cyanopropan-2-yl)-1-methylthiourea

3-butyl-1-(1-cyanopropan-2-yl)-1-methylthiourea (PubChem CID 116508504) has the molecular formula C10H19N3S and a molecular weight of 213.35 g/mol. Its IUPAC name is 3-butyl-1-(1-cyanopropan-2-yl)-1-methylthiourea.

Molecular Properties

Compound Name3-butyl-1-(1-cyanopropan-2-yl)-1-methylthiourea
PubChem CID116508504
Molecular FormulaC10H19N3S
Molecular Weight213.35 g/mol
Exact Mass213.13
IUPAC Name3-butyl-1-(1-cyanopropan-2-yl)-1-methylthiourea
SMILESCCCCNC(=S)N(C)C(C)CC#N
InChIInChI=1S/C10H19N3S/c1-4-5-8-12-10(14)13(3)9(2)6-7-11/h9H,4-6,8H2,1-3H3,(H,12,14)
InChIKeyQUOXSVPDIPWCDC-UHFFFAOYSA-N
XLogP1.89
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.35
LogP ≤ 51.89
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of 3-butyl-1-(1-cyanopropan-2-yl)-1-methylthiourea?
The IUPAC name of 3-butyl-1-(1-cyanopropan-2-yl)-1-methylthiourea (CID 116508504) is 3-butyl-1-(1-cyanopropan-2-yl)-1-methylthiourea.
What is the SMILES notation for 3-butyl-1-(1-cyanopropan-2-yl)-1-methylthiourea?
The canonical SMILES for 3-butyl-1-(1-cyanopropan-2-yl)-1-methylthiourea is CCCCNC(=S)N(C)C(C)CC#N.
What is the InChIKey of 3-butyl-1-(1-cyanopropan-2-yl)-1-methylthiourea?
The InChIKey is QUOXSVPDIPWCDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19N3S/c1-4-5-8-12-10(14)13(3)9(2)6-7-11/h9H,4-6,8H2,1-3H3,(H,12,14).
What are the key properties of 3-butyl-1-(1-cyanopropan-2-yl)-1-methylthiourea?
3-butyl-1-(1-cyanopropan-2-yl)-1-methylthiourea has a molecular weight of 213.35 g/mol, XLogP of 1.89, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-1-(1-cyanopropan-2-yl)-1-methylthiourea is sourced from PubChem (CID 116508504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).