1-[(2S)-2-cyclohexylpropyl]-3-(1,3-thiazol-2-yl)thiourea

C13H21N3S2 — CID 3008854

IUPAC1-[(2S)-2-cyclohexylpropyl]-3-(1,3-thiazol-2-yl)thiourea
SMILESC[C@H](CNC(=S)Nc1nccs1)C1CCCCC1
InChIInChI=1S/C13H21N3S2/c1-10(11-5-3-2-4-6-11)9-15-12(17)16-13-14-7-8-18-13/h7-8,10-11H,2-6,9H2,1H3,(H2,14,15,16,17)/t10-/m1/s1
InChIKeyNBVNQHNGFLYJFL-SNVBAGLBSA-N
MW283.47 g/mol
LogP3.65
Rot. Bonds4

About 1-[(2S)-2-cyclohexylpropyl]-3-(1,3-thiazol-2-yl)thiourea

1-[(2S)-2-cyclohexylpropyl]-3-(1,3-thiazol-2-yl)thiourea (PubChem CID 3008854) has the molecular formula C13H21N3S2 and a molecular weight of 283.47 g/mol. Its IUPAC name is 1-[(2S)-2-cyclohexylpropyl]-3-(1,3-thiazol-2-yl)thiourea.

Molecular Properties

Compound Name1-[(2S)-2-cyclohexylpropyl]-3-(1,3-thiazol-2-yl)thiourea
PubChem CID3008854
Molecular FormulaC13H21N3S2
Molecular Weight283.47 g/mol
Exact Mass283.12
IUPAC Name1-[(2S)-2-cyclohexylpropyl]-3-(1,3-thiazol-2-yl)thiourea
SMILESC[C@H](CNC(=S)Nc1nccs1)C1CCCCC1
InChIInChI=1S/C13H21N3S2/c1-10(11-5-3-2-4-6-11)9-15-12(17)16-13-14-7-8-18-13/h7-8,10-11H,2-6,9H2,1H3,(H2,14,15,16,17)/t10-/m1/s1
InChIKeyNBVNQHNGFLYJFL-SNVBAGLBSA-N
XLogP3.65
TPSA36.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.47
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-cyclohexylpropyl]-3-(1,3-thiazol-2-yl)thiourea?
The IUPAC name of 1-[(2S)-2-cyclohexylpropyl]-3-(1,3-thiazol-2-yl)thiourea (CID 3008854) is 1-[(2S)-2-cyclohexylpropyl]-3-(1,3-thiazol-2-yl)thiourea.
What is the SMILES notation for 1-[(2S)-2-cyclohexylpropyl]-3-(1,3-thiazol-2-yl)thiourea?
The canonical SMILES for 1-[(2S)-2-cyclohexylpropyl]-3-(1,3-thiazol-2-yl)thiourea is C[C@H](CNC(=S)Nc1nccs1)C1CCCCC1.
What is the InChIKey of 1-[(2S)-2-cyclohexylpropyl]-3-(1,3-thiazol-2-yl)thiourea?
The InChIKey is NBVNQHNGFLYJFL-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H21N3S2/c1-10(11-5-3-2-4-6-11)9-15-12(17)16-13-14-7-8-18-13/h7-8,10-11H,2-6,9H2,1H3,(H2,14,15,16,17)/t10-/m1/s1.
What are the key properties of 1-[(2S)-2-cyclohexylpropyl]-3-(1,3-thiazol-2-yl)thiourea?
1-[(2S)-2-cyclohexylpropyl]-3-(1,3-thiazol-2-yl)thiourea has a molecular weight of 283.47 g/mol, XLogP of 3.65, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-cyclohexylpropyl]-3-(1,3-thiazol-2-yl)thiourea is sourced from PubChem (CID 3008854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).