1-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-3-(3-methylsulfanylpropylcarbamothioylamino)thiourea

C14H28N4S3 — CID 11933372

IUPAC1-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-3-(3-methylsulfanylpropylcarbamothioylamino)thiourea
SMILESCSCCCNC(=S)NNC(=S)N[C@H]1CCC[C@@H](C)[C@H]1C
InChIInChI=1S/C14H28N4S3/c1-10-6-4-7-12(11(10)2)16-14(20)18-17-13(19)15-8-5-9-21-3/h10-12H,4-9H2,1-3H3,(H2,15,17,19)(H2,16,18,20)/t10-,11-,12+/m1/s1
InChIKeyNFTVUMBSKLASIA-UTUOFQBUSA-N
MW348.61 g/mol
LogP2.41
Rot. Bonds5

About 1-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-3-(3-methylsulfanylpropylcarbamothioylamino)thiourea

1-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-3-(3-methylsulfanylpropylcarbamothioylamino)thiourea (PubChem CID 11933372) has the molecular formula C14H28N4S3 and a molecular weight of 348.61 g/mol. Its IUPAC name is 1-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-3-(3-methylsulfanylpropylcarbamothioylamino)thiourea.

Molecular Properties

Compound Name1-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-3-(3-methylsulfanylpropylcarbamothioylamino)thiourea
PubChem CID11933372
Molecular FormulaC14H28N4S3
Molecular Weight348.61 g/mol
Exact Mass348.15
IUPAC Name1-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-3-(3-methylsulfanylpropylcarbamothioylamino)thiourea
SMILESCSCCCNC(=S)NNC(=S)N[C@H]1CCC[C@@H](C)[C@H]1C
InChIInChI=1S/C14H28N4S3/c1-10-6-4-7-12(11(10)2)16-14(20)18-17-13(19)15-8-5-9-21-3/h10-12H,4-9H2,1-3H3,(H2,15,17,19)(H2,16,18,20)/t10-,11-,12+/m1/s1
InChIKeyNFTVUMBSKLASIA-UTUOFQBUSA-N
XLogP2.41
TPSA48.12 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.61
LogP ≤ 52.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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-butyl-3-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]carbamothioylamino]thiourea
CID 8789396
1-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-3-(2-phenylsulfanylethylcarbamothioylamino)thiourea
CID 11936534
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-[[(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
2-methyl-N-(3-methylsulfanylpropyl)cyclopentan-1-amine
CID 63278127
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
N-[3-[2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]carbamothioyl]hydrazinyl]-3-oxopropyl]adamantane-1-carboxamide
CID 11930418

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-3-(3-methylsulfanylpropylcarbamothioylamino)thiourea?
The IUPAC name of 1-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-3-(3-methylsulfanylpropylcarbamothioylamino)thiourea (CID 11933372) is 1-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-3-(3-methylsulfanylpropylcarbamothioylamino)thiourea.
What is the SMILES notation for 1-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-3-(3-methylsulfanylpropylcarbamothioylamino)thiourea?
The canonical SMILES for 1-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-3-(3-methylsulfanylpropylcarbamothioylamino)thiourea is CSCCCNC(=S)NNC(=S)N[C@H]1CCC[C@@H](C)[C@H]1C.
What is the InChIKey of 1-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-3-(3-methylsulfanylpropylcarbamothioylamino)thiourea?
The InChIKey is NFTVUMBSKLASIA-UTUOFQBUSA-N. The full InChI is InChI=1S/C14H28N4S3/c1-10-6-4-7-12(11(10)2)16-14(20)18-17-13(19)15-8-5-9-21-3/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-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-3-(3-methylsulfanylpropylcarbamothioylamino)thiourea?
1-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-3-(3-methylsulfanylpropylcarbamothioylamino)thiourea has a molecular weight of 348.61 g/mol, XLogP of 2.41, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-3-(3-methylsulfanylpropylcarbamothioylamino)thiourea is sourced from PubChem (CID 11933372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).