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

C13H26N4S2 — CID 8628245

IUPAC1-butyl-3-[[(1R,2R)-2-methylcyclohexyl]carbamothioylamino]thiourea
SMILESCCCCNC(=S)NNC(=S)N[C@@H]1CCCC[C@H]1C
InChIInChI=1S/C13H26N4S2/c1-3-4-9-14-12(18)16-17-13(19)15-11-8-6-5-7-10(11)2/h10-11H,3-9H2,1-2H3,(H2,14,16,18)(H2,15,17,19)/t10-,11-/m1/s1
InChIKeyQTRPAJXIXSOLSB-GHMZBOCLSA-N
MW302.51 g/mol
LogP2.21
Rot. Bonds4

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

1-butyl-3-[[(1R,2R)-2-methylcyclohexyl]carbamothioylamino]thiourea (PubChem CID 8628245) has the molecular formula C13H26N4S2 and a molecular weight of 302.51 g/mol. Its IUPAC name is 1-butyl-3-[[(1R,2R)-2-methylcyclohexyl]carbamothioylamino]thiourea.

Molecular Properties

Compound Name1-butyl-3-[[(1R,2R)-2-methylcyclohexyl]carbamothioylamino]thiourea
PubChem CID8628245
Molecular FormulaC13H26N4S2
Molecular Weight302.51 g/mol
Exact Mass302.16
IUPAC Name1-butyl-3-[[(1R,2R)-2-methylcyclohexyl]carbamothioylamino]thiourea
SMILESCCCCNC(=S)NNC(=S)N[C@@H]1CCCC[C@H]1C
InChIInChI=1S/C13H26N4S2/c1-3-4-9-14-12(18)16-17-13(19)15-11-8-6-5-7-10(11)2/h10-11H,3-9H2,1-2H3,(H2,14,16,18)(H2,15,17,19)/t10-,11-/m1/s1
InChIKeyQTRPAJXIXSOLSB-GHMZBOCLSA-N
XLogP2.21
TPSA48.12 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.51
LogP ≤ 52.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-butyl-3-[[(1R,2R)-2-methylcyclohexyl]carbamothioylamino]thiourea?
The IUPAC name of 1-butyl-3-[[(1R,2R)-2-methylcyclohexyl]carbamothioylamino]thiourea (CID 8628245) is 1-butyl-3-[[(1R,2R)-2-methylcyclohexyl]carbamothioylamino]thiourea.
What is the SMILES notation for 1-butyl-3-[[(1R,2R)-2-methylcyclohexyl]carbamothioylamino]thiourea?
The canonical SMILES for 1-butyl-3-[[(1R,2R)-2-methylcyclohexyl]carbamothioylamino]thiourea is CCCCNC(=S)NNC(=S)N[C@@H]1CCCC[C@H]1C.
What is the InChIKey of 1-butyl-3-[[(1R,2R)-2-methylcyclohexyl]carbamothioylamino]thiourea?
The InChIKey is QTRPAJXIXSOLSB-GHMZBOCLSA-N. The full InChI is InChI=1S/C13H26N4S2/c1-3-4-9-14-12(18)16-17-13(19)15-11-8-6-5-7-10(11)2/h10-11H,3-9H2,1-2H3,(H2,14,16,18)(H2,15,17,19)/t10-,11-/m1/s1.
What are the key properties of 1-butyl-3-[[(1R,2R)-2-methylcyclohexyl]carbamothioylamino]thiourea?
1-butyl-3-[[(1R,2R)-2-methylcyclohexyl]carbamothioylamino]thiourea has a molecular weight of 302.51 g/mol, XLogP of 2.21, 4 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-[[(1R,2R)-2-methylcyclohexyl]carbamothioylamino]thiourea is sourced from PubChem (CID 8628245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).