1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-[(1S,2S,3R)-2,3-dimethylcyclohexyl]thiourea

C16H28N2S — CID 124772547

IUPAC1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-[(1S,2S,3R)-2,3-dimethylcyclohexyl]thiourea
SMILESC[C@H]1[C@H](C)CCC[C@@H]1NC(=S)N[C@H]1C[C@H]2CC[C@H]1C2
InChIInChI=1S/C16H28N2S/c1-10-4-3-5-14(11(10)2)17-16(19)18-15-9-12-6-7-13(15)8-12/h10-15H,3-9H2,1-2H3,(H2,17,18,19)/t10-,11+,12+,13+,14+,15+/m1/s1
InChIKeyWMJOPLLKVCSVCU-XZBVAUNFSA-N
MW280.48 g/mol
LogP3.46
Rot. Bonds2

About 1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-[(1S,2S,3R)-2,3-dimethylcyclohexyl]thiourea

1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-[(1S,2S,3R)-2,3-dimethylcyclohexyl]thiourea (PubChem CID 124772547) has the molecular formula C16H28N2S and a molecular weight of 280.48 g/mol. Its IUPAC name is 1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-[(1S,2S,3R)-2,3-dimethylcyclohexyl]thiourea.

Molecular Properties

Compound Name1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-[(1S,2S,3R)-2,3-dimethylcyclohexyl]thiourea
PubChem CID124772547
Molecular FormulaC16H28N2S
Molecular Weight280.48 g/mol
Exact Mass280.20
IUPAC Name1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-[(1S,2S,3R)-2,3-dimethylcyclohexyl]thiourea
SMILESC[C@H]1[C@H](C)CCC[C@@H]1NC(=S)N[C@H]1C[C@H]2CC[C@H]1C2
InChIInChI=1S/C16H28N2S/c1-10-4-3-5-14(11(10)2)17-16(19)18-15-9-12-6-7-13(15)8-12/h10-15H,3-9H2,1-2H3,(H2,17,18,19)/t10-,11+,12+,13+,14+,15+/m1/s1
InChIKeyWMJOPLLKVCSVCU-XZBVAUNFSA-N
XLogP3.46
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.48
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(2-bicyclo[2.2.1]heptanyl)-3-(2-methylcyclohexyl)thiourea
CID 16553937
1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-3-methylthiourea
CID 98080408
1-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-3-methylthiourea
CID 7941565
1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-3-[[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]carbamothioylamino]thiourea
CID 98083131
1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-[[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]carbamothioylamino]thiourea
CID 98083134
1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-[[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]carbamothioylamino]thiourea
CID 98387776
1-acetamido-3-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]thiourea
CID 21174598
N-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]carbamothioyl]cyclopropanecarboxamide
CID 7858471
1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-3-[[2-[2-[[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]carbamothioyl]hydrazinyl]-2-oxoacetyl]amino]thiourea
CID 98393025
1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-[(2S)-2-hydroxypropyl]thiourea
CID 11859375
1-(2-bicyclo[2.2.1]heptanyl)-3-piperidin-1-ylthiourea
CID 16553925
1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-[(2R)-2-hydroxypropyl]thiourea
CID 98387964

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-[(1S,2S,3R)-2,3-dimethylcyclohexyl]thiourea?
The IUPAC name of 1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-[(1S,2S,3R)-2,3-dimethylcyclohexyl]thiourea (CID 124772547) is 1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-[(1S,2S,3R)-2,3-dimethylcyclohexyl]thiourea.
What is the SMILES notation for 1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-[(1S,2S,3R)-2,3-dimethylcyclohexyl]thiourea?
The canonical SMILES for 1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-[(1S,2S,3R)-2,3-dimethylcyclohexyl]thiourea is C[C@H]1[C@H](C)CCC[C@@H]1NC(=S)N[C@H]1C[C@H]2CC[C@H]1C2.
What is the InChIKey of 1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-[(1S,2S,3R)-2,3-dimethylcyclohexyl]thiourea?
The InChIKey is WMJOPLLKVCSVCU-XZBVAUNFSA-N. The full InChI is InChI=1S/C16H28N2S/c1-10-4-3-5-14(11(10)2)17-16(19)18-15-9-12-6-7-13(15)8-12/h10-15H,3-9H2,1-2H3,(H2,17,18,19)/t10-,11+,12+,13+,14+,15+/m1/s1.
What are the key properties of 1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-[(1S,2S,3R)-2,3-dimethylcyclohexyl]thiourea?
1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-[(1S,2S,3R)-2,3-dimethylcyclohexyl]thiourea has a molecular weight of 280.48 g/mol, XLogP of 3.46, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-[(1S,2S,3R)-2,3-dimethylcyclohexyl]thiourea is sourced from PubChem (CID 124772547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).