1-butyl-3-heptylthiourea

C12H26N2S — CID 19650868

IUPAC1-butyl-3-heptylthiourea
SMILESCCCCCCCNC(=S)NCCCC
InChIInChI=1S/C12H26N2S/c1-3-5-7-8-9-11-14-12(15)13-10-6-4-2/h3-11H2,1-2H3,(H2,13,14,15)
InChIKeyCDYVXIDDLVEANT-UHFFFAOYSA-N
MW230.42 g/mol
LogP3.22
Rot. Bonds9

About 1-butyl-3-heptylthiourea

1-butyl-3-heptylthiourea (PubChem CID 19650868) has the molecular formula C12H26N2S and a molecular weight of 230.42 g/mol. Its IUPAC name is 1-butyl-3-heptylthiourea.

Molecular Properties

Compound Name1-butyl-3-heptylthiourea
PubChem CID19650868
Molecular FormulaC12H26N2S
Molecular Weight230.42 g/mol
Exact Mass230.18
IUPAC Name1-butyl-3-heptylthiourea
SMILESCCCCCCCNC(=S)NCCCC
InChIInChI=1S/C12H26N2S/c1-3-5-7-8-9-11-14-12(15)13-10-6-4-2/h3-11H2,1-2H3,(H2,13,14,15)
InChIKeyCDYVXIDDLVEANT-UHFFFAOYSA-N
XLogP3.22
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds9
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-(2-hydroxyethyl)thiourea
CID 3473158
1-hexyl-3-(hexylcarbamothioylamino)thiourea
CID 71356977
1-dodecyl-3-methylthiourea
CID 5151745
1-amino-3-decylthiourea
CID 4614128
1-(2-aminoethyl)-3-pentylthiourea
CID 87697549
1-(2-methoxyethyl)-3-nonylthiourea
CID 19651136
1-butyl-3-(3-hydroxypropyl)thiourea
CID 127063787
1-butyl-3-(butylcarbamothioylamino)thiourea
CID 5386096
1-oct-7-enyl-3-octylthiourea
CID 23466616
1-decyl-3-propan-2-ylthiourea
CID 17268723
1-(dimethylamino)-3-hexylthiourea
CID 4066671
1-(3-ethoxypropyl)-3-pentylthiourea
CID 115570291

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-heptylthiourea?
The IUPAC name of 1-butyl-3-heptylthiourea (CID 19650868) is 1-butyl-3-heptylthiourea.
What is the SMILES notation for 1-butyl-3-heptylthiourea?
The canonical SMILES for 1-butyl-3-heptylthiourea is CCCCCCCNC(=S)NCCCC.
What is the InChIKey of 1-butyl-3-heptylthiourea?
The InChIKey is CDYVXIDDLVEANT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26N2S/c1-3-5-7-8-9-11-14-12(15)13-10-6-4-2/h3-11H2,1-2H3,(H2,13,14,15).
What are the key properties of 1-butyl-3-heptylthiourea?
1-butyl-3-heptylthiourea has a molecular weight of 230.42 g/mol, XLogP of 3.22, 9 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-heptylthiourea is sourced from PubChem (CID 19650868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).