5-[[(1R,2S)-2-methylcyclohexyl]amino]-3H-1,3,4-thiadiazole-2-thione

C9H15N3S2 — CID 2375960

IUPAC5-[[(1R,2S)-2-methylcyclohexyl]amino]-3H-1,3,4-thiadiazole-2-thione
SMILESC[C@H]1CCCC[C@H]1Nc1n[nH]c(=S)s1
InChIInChI=1S/C9H15N3S2/c1-6-4-2-3-5-7(6)10-8-11-12-9(13)14-8/h6-7H,2-5H2,1H3,(H,10,11)(H,12,13)/t6-,7+/m0/s1
InChIKeyVPEXGPZGXPUORY-NKWVEPMBSA-N
MW229.37 g/mol
LogP3.19
Rot. Bonds2

About 5-[[(1R,2S)-2-methylcyclohexyl]amino]-3H-1,3,4-thiadiazole-2-thione

5-[[(1R,2S)-2-methylcyclohexyl]amino]-3H-1,3,4-thiadiazole-2-thione (PubChem CID 2375960) has the molecular formula C9H15N3S2 and a molecular weight of 229.37 g/mol. Its IUPAC name is 5-[[(1R,2S)-2-methylcyclohexyl]amino]-3H-1,3,4-thiadiazole-2-thione.

Molecular Properties

Compound Name5-[[(1R,2S)-2-methylcyclohexyl]amino]-3H-1,3,4-thiadiazole-2-thione
PubChem CID2375960
Molecular FormulaC9H15N3S2
Molecular Weight229.37 g/mol
Exact Mass229.07
IUPAC Name5-[[(1R,2S)-2-methylcyclohexyl]amino]-3H-1,3,4-thiadiazole-2-thione
SMILESC[C@H]1CCCC[C@H]1Nc1n[nH]c(=S)s1
InChIInChI=1S/C9H15N3S2/c1-6-4-2-3-5-7(6)10-8-11-12-9(13)14-8/h6-7H,2-5H2,1H3,(H,10,11)(H,12,13)/t6-,7+/m0/s1
InChIKeyVPEXGPZGXPUORY-NKWVEPMBSA-N
XLogP3.19
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.37
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[(3-methyloxan-4-yl)amino]-3H-1,3,4-thiadiazole-2-thione
CID 130491754
5-[(4-methylcyclohexyl)amino]-3H-1,3,4-thiadiazole-2-thione
CID 43148497
N-[(1S,2S)-2-methylcyclohexyl]-4,5-dihydro-1,3-thiazol-2-amine
CID 2376062
N-(2-methylcyclohexyl)-4,5-dihydro-1,3-thiazol-2-amine
CID 3792463
5-(2-cyclobutylpropan-2-ylamino)-3H-1,3,4-thiadiazole-2-thione
CID 131014931
5-ethyl-N-(2-methylcyclopentyl)-1,3,4-thiadiazol-2-amine
CID 107647698
5-(oxolan-3-ylamino)-3H-1,3,4-thiadiazole-2-thione
CID 80713304
N-(2-methylcyclohexyl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
CID 114448075
5-(cyclopropylmethylamino)-3H-1,3,4-thiadiazole-2-thione
CID 2732302
5-(dicyclopropylmethylamino)-3H-1,3,4-thiadiazole-2-thione
CID 61482538
5-[2-[cyclopropyl(methyl)amino]ethylamino]-3H-1,3,4-thiadiazole-2-thione
CID 62979574
5-[(1-cyclopropyl-2-methylpropyl)amino]-3H-1,3,4-thiadiazole-2-thione
CID 130751706

Frequently Asked Questions

What is the IUPAC name of 5-[[(1R,2S)-2-methylcyclohexyl]amino]-3H-1,3,4-thiadiazole-2-thione?
The IUPAC name of 5-[[(1R,2S)-2-methylcyclohexyl]amino]-3H-1,3,4-thiadiazole-2-thione (CID 2375960) is 5-[[(1R,2S)-2-methylcyclohexyl]amino]-3H-1,3,4-thiadiazole-2-thione.
What is the SMILES notation for 5-[[(1R,2S)-2-methylcyclohexyl]amino]-3H-1,3,4-thiadiazole-2-thione?
The canonical SMILES for 5-[[(1R,2S)-2-methylcyclohexyl]amino]-3H-1,3,4-thiadiazole-2-thione is C[C@H]1CCCC[C@H]1Nc1n[nH]c(=S)s1.
What is the InChIKey of 5-[[(1R,2S)-2-methylcyclohexyl]amino]-3H-1,3,4-thiadiazole-2-thione?
The InChIKey is VPEXGPZGXPUORY-NKWVEPMBSA-N. The full InChI is InChI=1S/C9H15N3S2/c1-6-4-2-3-5-7(6)10-8-11-12-9(13)14-8/h6-7H,2-5H2,1H3,(H,10,11)(H,12,13)/t6-,7+/m0/s1.
What are the key properties of 5-[[(1R,2S)-2-methylcyclohexyl]amino]-3H-1,3,4-thiadiazole-2-thione?
5-[[(1R,2S)-2-methylcyclohexyl]amino]-3H-1,3,4-thiadiazole-2-thione has a molecular weight of 229.37 g/mol, XLogP of 3.19, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(1R,2S)-2-methylcyclohexyl]amino]-3H-1,3,4-thiadiazole-2-thione is sourced from PubChem (CID 2375960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).