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

C16H30N2S — CID 98785433

IUPAC1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-(2,4,4-trimethylpentan-2-yl)thiourea
SMILESCC(C)(C)CC(C)(C)NC(=S)N[C@@H]1C[C@H]2CC[C@H]1C2
InChIInChI=1S/C16H30N2S/c1-15(2,3)10-16(4,5)18-14(19)17-13-9-11-6-7-12(13)8-11/h11-13H,6-10H2,1-5H3,(H2,17,18,19)/t11-,12-,13+/m0/s1
InChIKeyZOZSEYUMTZPSPD-RWMBFGLXSA-N
MW282.50 g/mol
LogP3.85
Rot. Bonds3

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

1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-(2,4,4-trimethylpentan-2-yl)thiourea (PubChem CID 98785433) has the molecular formula C16H30N2S and a molecular weight of 282.50 g/mol. Its IUPAC name is 1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-(2,4,4-trimethylpentan-2-yl)thiourea.

Molecular Properties

Compound Name1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-(2,4,4-trimethylpentan-2-yl)thiourea
PubChem CID98785433
Molecular FormulaC16H30N2S
Molecular Weight282.50 g/mol
Exact Mass282.21
IUPAC Name1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-(2,4,4-trimethylpentan-2-yl)thiourea
SMILESCC(C)(C)CC(C)(C)NC(=S)N[C@@H]1C[C@H]2CC[C@H]1C2
InChIInChI=1S/C16H30N2S/c1-15(2,3)10-16(4,5)18-14(19)17-13-9-11-6-7-12(13)8-11/h11-13H,6-10H2,1-5H3,(H2,17,18,19)/t11-,12-,13+/m0/s1
InChIKeyZOZSEYUMTZPSPD-RWMBFGLXSA-N
XLogP3.85
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.50
LogP ≤ 53.85
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-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-3-methylthiourea
CID 98080408
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-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-[(2S)-2-hydroxypropyl]thiourea
CID 11859375
N-(2,4,4-trimethylpentan-2-yl)bicyclo[2.2.1]heptane-2-carboxamide
CID 75689779
1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-[(2R)-2-hydroxypropyl]thiourea
CID 98387964
1-(2-bicyclo[2.2.1]heptanyl)-3-(2-methylcyclohexyl)thiourea
CID 16553937
1-acetamido-3-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]thiourea
CID 21174598
1-(2-bicyclo[2.2.1]heptanyl)-3-(2-methyl-2-morpholin-4-ylpropyl)thiourea
CID 18282847
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-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-[(1S,2S,3R)-2,3-dimethylcyclohexyl]thiourea
CID 124772547

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-(2,4,4-trimethylpentan-2-yl)thiourea?
The IUPAC name of 1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-(2,4,4-trimethylpentan-2-yl)thiourea (CID 98785433) is 1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-(2,4,4-trimethylpentan-2-yl)thiourea.
What is the SMILES notation for 1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-(2,4,4-trimethylpentan-2-yl)thiourea?
The canonical SMILES for 1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-(2,4,4-trimethylpentan-2-yl)thiourea is CC(C)(C)CC(C)(C)NC(=S)N[C@@H]1C[C@H]2CC[C@H]1C2.
What is the InChIKey of 1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-(2,4,4-trimethylpentan-2-yl)thiourea?
The InChIKey is ZOZSEYUMTZPSPD-RWMBFGLXSA-N. The full InChI is InChI=1S/C16H30N2S/c1-15(2,3)10-16(4,5)18-14(19)17-13-9-11-6-7-12(13)8-11/h11-13H,6-10H2,1-5H3,(H2,17,18,19)/t11-,12-,13+/m0/s1.
What are the key properties of 1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-(2,4,4-trimethylpentan-2-yl)thiourea?
1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-(2,4,4-trimethylpentan-2-yl)thiourea has a molecular weight of 282.50 g/mol, XLogP of 3.85, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-(2,4,4-trimethylpentan-2-yl)thiourea is sourced from PubChem (CID 98785433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).