1-(cyclohexylmethyl)-3-(thiophen-2-ylmethyl)thiourea

C13H20N2S2 — CID 9205290

IUPAC1-(cyclohexylmethyl)-3-(thiophen-2-ylmethyl)thiourea
SMILESS=C(NCc1cccs1)NCC1CCCCC1
InChIInChI=1S/C13H20N2S2/c16-13(15-10-12-7-4-8-17-12)14-9-11-5-2-1-3-6-11/h4,7-8,11H,1-3,5-6,9-10H2,(H2,14,15,16)
InChIKeyRIDSRVCBUNQPFQ-UHFFFAOYSA-N
MW268.45 g/mol
LogP3.29
Rot. Bonds4

About 1-(cyclohexylmethyl)-3-(thiophen-2-ylmethyl)thiourea

1-(cyclohexylmethyl)-3-(thiophen-2-ylmethyl)thiourea (PubChem CID 9205290) has the molecular formula C13H20N2S2 and a molecular weight of 268.45 g/mol. Its IUPAC name is 1-(cyclohexylmethyl)-3-(thiophen-2-ylmethyl)thiourea.

Molecular Properties

Compound Name1-(cyclohexylmethyl)-3-(thiophen-2-ylmethyl)thiourea
PubChem CID9205290
Molecular FormulaC13H20N2S2
Molecular Weight268.45 g/mol
Exact Mass268.11
IUPAC Name1-(cyclohexylmethyl)-3-(thiophen-2-ylmethyl)thiourea
SMILESS=C(NCc1cccs1)NCC1CCCCC1
InChIInChI=1S/C13H20N2S2/c16-13(15-10-12-7-4-8-17-12)14-9-11-5-2-1-3-6-11/h4,7-8,11H,1-3,5-6,9-10H2,(H2,14,15,16)
InChIKeyRIDSRVCBUNQPFQ-UHFFFAOYSA-N
XLogP3.29
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.45
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-(cyclohexylmethyl)-3-(thiophen-2-ylmethyl)thiourea?
The IUPAC name of 1-(cyclohexylmethyl)-3-(thiophen-2-ylmethyl)thiourea (CID 9205290) is 1-(cyclohexylmethyl)-3-(thiophen-2-ylmethyl)thiourea.
What is the SMILES notation for 1-(cyclohexylmethyl)-3-(thiophen-2-ylmethyl)thiourea?
The canonical SMILES for 1-(cyclohexylmethyl)-3-(thiophen-2-ylmethyl)thiourea is S=C(NCc1cccs1)NCC1CCCCC1.
What is the InChIKey of 1-(cyclohexylmethyl)-3-(thiophen-2-ylmethyl)thiourea?
The InChIKey is RIDSRVCBUNQPFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2S2/c16-13(15-10-12-7-4-8-17-12)14-9-11-5-2-1-3-6-11/h4,7-8,11H,1-3,5-6,9-10H2,(H2,14,15,16).
What are the key properties of 1-(cyclohexylmethyl)-3-(thiophen-2-ylmethyl)thiourea?
1-(cyclohexylmethyl)-3-(thiophen-2-ylmethyl)thiourea has a molecular weight of 268.45 g/mol, XLogP of 3.29, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclohexylmethyl)-3-(thiophen-2-ylmethyl)thiourea is sourced from PubChem (CID 9205290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).