1-butyl-3-heptan-2-ylthiourea

C12H26N2S — CID 19650957

IUPAC1-butyl-3-heptan-2-ylthiourea
SMILESCCCCCC(C)NC(=S)NCCCC
InChIInChI=1S/C12H26N2S/c1-4-6-8-9-11(3)14-12(15)13-10-7-5-2/h11H,4-10H2,1-3H3,(H2,13,14,15)
InChIKeyKKPSSKDAGHAFNF-UHFFFAOYSA-N
MW230.42 g/mol
LogP3.22
Rot. Bonds8

About 1-butyl-3-heptan-2-ylthiourea

1-butyl-3-heptan-2-ylthiourea (PubChem CID 19650957) has the molecular formula C12H26N2S and a molecular weight of 230.42 g/mol. Its IUPAC name is 1-butyl-3-heptan-2-ylthiourea.

Molecular Properties

Compound Name1-butyl-3-heptan-2-ylthiourea
PubChem CID19650957
Molecular FormulaC12H26N2S
Molecular Weight230.42 g/mol
Exact Mass230.18
IUPAC Name1-butyl-3-heptan-2-ylthiourea
SMILESCCCCCC(C)NC(=S)NCCCC
InChIInChI=1S/C12H26N2S/c1-4-6-8-9-11(3)14-12(15)13-10-7-5-2/h11H,4-10H2,1-3H3,(H2,13,14,15)
InChIKeyKKPSSKDAGHAFNF-UHFFFAOYSA-N
XLogP3.22
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.42
LogP ≤ 53.22
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

1-decyl-3-propan-2-ylthiourea
CID 17268723
1-(3-ethoxypropyl)-3-pentan-2-ylthiourea
CID 115570086
1-amino-3-octan-2-ylthiourea
CID 61480356
1-butyl-3-heptylthiourea
CID 19650868
1-butyl-3-(1-piperidin-1-ylpropan-2-yl)thiourea
CID 113224004
4-acetamido-N-octan-2-ylbutanamide
CID 90319898
sodium N-heptan-2-ylcarbamodithioate
CID 23720858
tetradecan-2-ylthiourea
CID 21132755
1-butyl-3-(butylcarbamothioylamino)thiourea
CID 5386096
(2S)-2,6-bis(dodecylcarbamothioylamino)hexanoic acid
CID 102087999
1-prop-2-enyl-3-[[(2S)-tridecan-2-yl]carbamothioylamino]thiourea
CID 98132831
N-octadecan-2-ylhexadecanamide
CID 87600664

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-heptan-2-ylthiourea?
The IUPAC name of 1-butyl-3-heptan-2-ylthiourea (CID 19650957) is 1-butyl-3-heptan-2-ylthiourea.
What is the SMILES notation for 1-butyl-3-heptan-2-ylthiourea?
The canonical SMILES for 1-butyl-3-heptan-2-ylthiourea is CCCCCC(C)NC(=S)NCCCC.
What is the InChIKey of 1-butyl-3-heptan-2-ylthiourea?
The InChIKey is KKPSSKDAGHAFNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26N2S/c1-4-6-8-9-11(3)14-12(15)13-10-7-5-2/h11H,4-10H2,1-3H3,(H2,13,14,15).
What are the key properties of 1-butyl-3-heptan-2-ylthiourea?
1-butyl-3-heptan-2-ylthiourea has a molecular weight of 230.42 g/mol, XLogP of 3.22, 8 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-heptan-2-ylthiourea is sourced from PubChem (CID 19650957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).