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

C12H19N3S2 — CID 3002362

IUPAC1-[(1S)-1-cyclohexylethyl]-3-(1,3-thiazol-2-yl)thiourea
SMILESC[C@H](NC(=S)Nc1nccs1)C1CCCCC1
InChIInChI=1S/C12H19N3S2/c1-9(10-5-3-2-4-6-10)14-11(16)15-12-13-7-8-17-12/h7-10H,2-6H2,1H3,(H2,13,14,15,16)/t9-/m0/s1
InChIKeyYMIPFHHBIUGWRO-VIFPVBQESA-N
MW269.44 g/mol
LogP3.40
Rot. Bonds3

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

1-[(1S)-1-cyclohexylethyl]-3-(1,3-thiazol-2-yl)thiourea (PubChem CID 3002362) has the molecular formula C12H19N3S2 and a molecular weight of 269.44 g/mol. Its IUPAC name is 1-[(1S)-1-cyclohexylethyl]-3-(1,3-thiazol-2-yl)thiourea.

Molecular Properties

Compound Name1-[(1S)-1-cyclohexylethyl]-3-(1,3-thiazol-2-yl)thiourea
PubChem CID3002362
Molecular FormulaC12H19N3S2
Molecular Weight269.44 g/mol
Exact Mass269.10
IUPAC Name1-[(1S)-1-cyclohexylethyl]-3-(1,3-thiazol-2-yl)thiourea
SMILESC[C@H](NC(=S)Nc1nccs1)C1CCCCC1
InChIInChI=1S/C12H19N3S2/c1-9(10-5-3-2-4-6-10)14-11(16)15-12-13-7-8-17-12/h7-10H,2-6H2,1H3,(H2,13,14,15,16)/t9-/m0/s1
InChIKeyYMIPFHHBIUGWRO-VIFPVBQESA-N
XLogP3.40
TPSA36.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.44
LogP ≤ 53.40
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-[(1S)-1-cyclohexylethyl]-3-(1,3-thiazol-2-yl)thiourea?
The IUPAC name of 1-[(1S)-1-cyclohexylethyl]-3-(1,3-thiazol-2-yl)thiourea (CID 3002362) is 1-[(1S)-1-cyclohexylethyl]-3-(1,3-thiazol-2-yl)thiourea.
What is the SMILES notation for 1-[(1S)-1-cyclohexylethyl]-3-(1,3-thiazol-2-yl)thiourea?
The canonical SMILES for 1-[(1S)-1-cyclohexylethyl]-3-(1,3-thiazol-2-yl)thiourea is C[C@H](NC(=S)Nc1nccs1)C1CCCCC1.
What is the InChIKey of 1-[(1S)-1-cyclohexylethyl]-3-(1,3-thiazol-2-yl)thiourea?
The InChIKey is YMIPFHHBIUGWRO-VIFPVBQESA-N. The full InChI is InChI=1S/C12H19N3S2/c1-9(10-5-3-2-4-6-10)14-11(16)15-12-13-7-8-17-12/h7-10H,2-6H2,1H3,(H2,13,14,15,16)/t9-/m0/s1.
What are the key properties of 1-[(1S)-1-cyclohexylethyl]-3-(1,3-thiazol-2-yl)thiourea?
1-[(1S)-1-cyclohexylethyl]-3-(1,3-thiazol-2-yl)thiourea has a molecular weight of 269.44 g/mol, XLogP of 3.40, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-cyclohexylethyl]-3-(1,3-thiazol-2-yl)thiourea is sourced from PubChem (CID 3002362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).