1-ethyl-3-[[(1R,2S)-2-methylcyclohexyl]carbamothioylamino]thiourea

C11H22N4S2 — CID 8626830

IUPAC1-ethyl-3-[[(1R,2S)-2-methylcyclohexyl]carbamothioylamino]thiourea
SMILESCCNC(=S)NNC(=S)N[C@@H]1CCCC[C@@H]1C
InChIInChI=1S/C11H22N4S2/c1-3-12-10(16)14-15-11(17)13-9-7-5-4-6-8(9)2/h8-9H,3-7H2,1-2H3,(H2,12,14,16)(H2,13,15,17)/t8-,9+/m0/s1
InChIKeyLBHCEOJVNHGGRR-DTWKUNHWSA-N
MW274.46 g/mol
LogP1.43
Rot. Bonds2

About 1-ethyl-3-[[(1R,2S)-2-methylcyclohexyl]carbamothioylamino]thiourea

1-ethyl-3-[[(1R,2S)-2-methylcyclohexyl]carbamothioylamino]thiourea (PubChem CID 8626830) has the molecular formula C11H22N4S2 and a molecular weight of 274.46 g/mol. Its IUPAC name is 1-ethyl-3-[[(1R,2S)-2-methylcyclohexyl]carbamothioylamino]thiourea.

Molecular Properties

Compound Name1-ethyl-3-[[(1R,2S)-2-methylcyclohexyl]carbamothioylamino]thiourea
PubChem CID8626830
Molecular FormulaC11H22N4S2
Molecular Weight274.46 g/mol
Exact Mass274.13
IUPAC Name1-ethyl-3-[[(1R,2S)-2-methylcyclohexyl]carbamothioylamino]thiourea
SMILESCCNC(=S)NNC(=S)N[C@@H]1CCCC[C@@H]1C
InChIInChI=1S/C11H22N4S2/c1-3-12-10(16)14-15-11(17)13-9-7-5-4-6-8(9)2/h8-9H,3-7H2,1-2H3,(H2,12,14,16)(H2,13,15,17)/t8-,9+/m0/s1
InChIKeyLBHCEOJVNHGGRR-DTWKUNHWSA-N
XLogP1.43
TPSA48.12 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.46
LogP ≤ 51.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[[(1R,2S)-2-methylcyclohexyl]carbamothioylamino]thiourea?
The IUPAC name of 1-ethyl-3-[[(1R,2S)-2-methylcyclohexyl]carbamothioylamino]thiourea (CID 8626830) is 1-ethyl-3-[[(1R,2S)-2-methylcyclohexyl]carbamothioylamino]thiourea.
What is the SMILES notation for 1-ethyl-3-[[(1R,2S)-2-methylcyclohexyl]carbamothioylamino]thiourea?
The canonical SMILES for 1-ethyl-3-[[(1R,2S)-2-methylcyclohexyl]carbamothioylamino]thiourea is CCNC(=S)NNC(=S)N[C@@H]1CCCC[C@@H]1C.
What is the InChIKey of 1-ethyl-3-[[(1R,2S)-2-methylcyclohexyl]carbamothioylamino]thiourea?
The InChIKey is LBHCEOJVNHGGRR-DTWKUNHWSA-N. The full InChI is InChI=1S/C11H22N4S2/c1-3-12-10(16)14-15-11(17)13-9-7-5-4-6-8(9)2/h8-9H,3-7H2,1-2H3,(H2,12,14,16)(H2,13,15,17)/t8-,9+/m0/s1.
What are the key properties of 1-ethyl-3-[[(1R,2S)-2-methylcyclohexyl]carbamothioylamino]thiourea?
1-ethyl-3-[[(1R,2S)-2-methylcyclohexyl]carbamothioylamino]thiourea has a molecular weight of 274.46 g/mol, XLogP of 1.43, 2 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[[(1R,2S)-2-methylcyclohexyl]carbamothioylamino]thiourea is sourced from PubChem (CID 8626830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).