1-[(2S)-butan-2-yl]-3-cyclohexylthiourea

C11H22N2S — CID 799366

IUPAC1-[(2S)-butan-2-yl]-3-cyclohexylthiourea
SMILESCC[C@H](C)NC(=S)NC1CCCCC1
InChIInChI=1S/C11H22N2S/c1-3-9(2)12-11(14)13-10-7-5-4-6-8-10/h9-10H,3-8H2,1-2H3,(H2,12,13,14)/t9-/m0/s1
InChIKeyTXOOPHJITPWAFP-VIFPVBQESA-N
MW214.38 g/mol
LogP2.58
Rot. Bonds3

About 1-[(2S)-butan-2-yl]-3-cyclohexylthiourea

1-[(2S)-butan-2-yl]-3-cyclohexylthiourea (PubChem CID 799366) has the molecular formula C11H22N2S and a molecular weight of 214.38 g/mol. Its IUPAC name is 1-[(2S)-butan-2-yl]-3-cyclohexylthiourea.

Molecular Properties

Compound Name1-[(2S)-butan-2-yl]-3-cyclohexylthiourea
PubChem CID799366
Molecular FormulaC11H22N2S
Molecular Weight214.38 g/mol
Exact Mass214.15
IUPAC Name1-[(2S)-butan-2-yl]-3-cyclohexylthiourea
SMILESCC[C@H](C)NC(=S)NC1CCCCC1
InChIInChI=1S/C11H22N2S/c1-3-9(2)12-11(14)13-10-7-5-4-6-8-10/h9-10H,3-8H2,1-2H3,(H2,12,13,14)/t9-/m0/s1
InChIKeyTXOOPHJITPWAFP-VIFPVBQESA-N
XLogP2.58
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.38
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-cyclohexyl-3-pentan-2-ylthiourea
CID 19652331
1-cyclohexyl-3-(4,4,4-trifluorobutan-2-yl)thiourea
CID 104859022
N'-butan-2-yl-N-cycloheptylpropanediamide
CID 108941808
1-cyclohexyl-3-(1-methylsulfinylpropan-2-yl)thiourea
CID 116510187
1-cyclohexyl-3-(1-morpholin-4-ylpropan-2-yl)thiourea
CID 115583267
1-(1-cyclohexylpropyl)-3-cyclopropylthiourea
CID 115602012
1-cyclohexyl-3-(1-cyclopropylethyl)thiourea
CID 115573118
(2R)-2-(cyclohexylcarbamothioylamino)propanoic acid
CID 40571788
2-(cyclohexylcarbamothioylamino)propanoic acid
CID 4134493
1-[1-(4-butan-2-ylphenyl)propyl]-3-cyclohexylthiourea
CID 19675584
1,3-di(butan-2-yl)thiourea
CID 5366322
1-cyclopentyl-3-(3,3-dimethylbutan-2-yl)thiourea
CID 19676391

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-butan-2-yl]-3-cyclohexylthiourea?
The IUPAC name of 1-[(2S)-butan-2-yl]-3-cyclohexylthiourea (CID 799366) is 1-[(2S)-butan-2-yl]-3-cyclohexylthiourea.
What is the SMILES notation for 1-[(2S)-butan-2-yl]-3-cyclohexylthiourea?
The canonical SMILES for 1-[(2S)-butan-2-yl]-3-cyclohexylthiourea is CC[C@H](C)NC(=S)NC1CCCCC1.
What is the InChIKey of 1-[(2S)-butan-2-yl]-3-cyclohexylthiourea?
The InChIKey is TXOOPHJITPWAFP-VIFPVBQESA-N. The full InChI is InChI=1S/C11H22N2S/c1-3-9(2)12-11(14)13-10-7-5-4-6-8-10/h9-10H,3-8H2,1-2H3,(H2,12,13,14)/t9-/m0/s1.
What are the key properties of 1-[(2S)-butan-2-yl]-3-cyclohexylthiourea?
1-[(2S)-butan-2-yl]-3-cyclohexylthiourea has a molecular weight of 214.38 g/mol, XLogP of 2.58, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-butan-2-yl]-3-cyclohexylthiourea is sourced from PubChem (CID 799366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).