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

C14H28N4S2 — CID 8789396

IUPAC1-butyl-3-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]carbamothioylamino]thiourea
SMILESCCCCNC(=S)NNC(=S)N[C@@H]1CCC[C@@H](C)[C@H]1C
InChIInChI=1S/C14H28N4S2/c1-4-5-9-15-13(19)17-18-14(20)16-12-8-6-7-10(2)11(12)3/h10-12H,4-9H2,1-3H3,(H2,15,17,19)(H2,16,18,20)/t10-,11-,12-/m1/s1
InChIKeyLMUJOZWEXIZBHA-IJLUTSLNSA-N
MW316.54 g/mol
LogP2.45
Rot. Bonds4

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

1-butyl-3-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]carbamothioylamino]thiourea (PubChem CID 8789396) has the molecular formula C14H28N4S2 and a molecular weight of 316.54 g/mol. Its IUPAC name is 1-butyl-3-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]carbamothioylamino]thiourea.

Molecular Properties

Compound Name1-butyl-3-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]carbamothioylamino]thiourea
PubChem CID8789396
Molecular FormulaC14H28N4S2
Molecular Weight316.54 g/mol
Exact Mass316.18
IUPAC Name1-butyl-3-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]carbamothioylamino]thiourea
SMILESCCCCNC(=S)NNC(=S)N[C@@H]1CCC[C@@H](C)[C@H]1C
InChIInChI=1S/C14H28N4S2/c1-4-5-9-15-13(19)17-18-14(20)16-12-8-6-7-10(2)11(12)3/h10-12H,4-9H2,1-3H3,(H2,15,17,19)(H2,16,18,20)/t10-,11-,12-/m1/s1
InChIKeyLMUJOZWEXIZBHA-IJLUTSLNSA-N
XLogP2.45
TPSA48.12 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.54
LogP ≤ 52.45
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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Related Compounds

1-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-3-(3-methylsulfanylpropylcarbamothioylamino)thiourea
CID 11933372
1-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-3-(3-morpholin-4-ium-4-ylpropylcarbamothioylamino)thiourea
CID 11933350
1-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-3-(2-phenylsulfanylethylcarbamothioylamino)thiourea
CID 11936534
1-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-3-[[(2S)-oxolan-2-yl]methylcarbamothioylamino]thiourea
CID 11933358
1-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-3-methylthiourea
CID 7941565
1-(cyclohexanecarbonylamino)-3-[(1R,2R,3R)-2,3-dimethylcyclohexyl]thiourea
CID 11946131
N-butyl-2-[(2,3-dimethylcyclohexyl)amino]propanamide
CID 43113278
1-(3-cyclopentylpropanoylamino)-3-[(1S,2R,3R)-2,3-dimethylcyclohexyl]thiourea
CID 11946250
1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-[(1S,2S,3R)-2,3-dimethylcyclohexyl]thiourea
CID 124772547
1-[(1S,2S,3S)-2,3-dimethylcyclohexyl]-3-[(4-methylphenyl)carbamothioylamino]thiourea
CID 11930864
N-[3-[2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]carbamothioyl]hydrazinyl]-3-oxopropyl]adamantane-1-carboxamide
CID 11930420
1-[(1S,2S,3S)-2,3-dimethylcyclohexyl]-3-[[(2S)-2-phenylpentanoyl]amino]thiourea
CID 11946403

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]carbamothioylamino]thiourea?
The IUPAC name of 1-butyl-3-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]carbamothioylamino]thiourea (CID 8789396) is 1-butyl-3-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]carbamothioylamino]thiourea.
What is the SMILES notation for 1-butyl-3-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]carbamothioylamino]thiourea?
The canonical SMILES for 1-butyl-3-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]carbamothioylamino]thiourea is CCCCNC(=S)NNC(=S)N[C@@H]1CCC[C@@H](C)[C@H]1C.
What is the InChIKey of 1-butyl-3-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]carbamothioylamino]thiourea?
The InChIKey is LMUJOZWEXIZBHA-IJLUTSLNSA-N. The full InChI is InChI=1S/C14H28N4S2/c1-4-5-9-15-13(19)17-18-14(20)16-12-8-6-7-10(2)11(12)3/h10-12H,4-9H2,1-3H3,(H2,15,17,19)(H2,16,18,20)/t10-,11-,12-/m1/s1.
What are the key properties of 1-butyl-3-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]carbamothioylamino]thiourea?
1-butyl-3-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]carbamothioylamino]thiourea has a molecular weight of 316.54 g/mol, XLogP of 2.45, 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,3R)-2,3-dimethylcyclohexyl]carbamothioylamino]thiourea is sourced from PubChem (CID 8789396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).