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

C15H20N2S — CID 7472003

IUPAC1-benzyl-3-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]thiourea
SMILESS=C(NCc1ccccc1)N[C@H]1C[C@H]2CC[C@H]1C2
InChIInChI=1S/C15H20N2S/c18-15(16-10-11-4-2-1-3-5-11)17-14-9-12-6-7-13(14)8-12/h1-5,12-14H,6-10H2,(H2,16,17,18)/t12-,13-,14-/m0/s1
InChIKeyVBXZMNHMHCJQAU-IHRRRGAJSA-N
MW260.41 g/mol
LogP2.84
Rot. Bonds3

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

1-benzyl-3-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]thiourea (PubChem CID 7472003) has the molecular formula C15H20N2S and a molecular weight of 260.41 g/mol. Its IUPAC name is 1-benzyl-3-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]thiourea.

Molecular Properties

Compound Name1-benzyl-3-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]thiourea
PubChem CID7472003
Molecular FormulaC15H20N2S
Molecular Weight260.41 g/mol
Exact Mass260.13
IUPAC Name1-benzyl-3-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]thiourea
SMILESS=C(NCc1ccccc1)N[C@H]1C[C@H]2CC[C@H]1C2
InChIInChI=1S/C15H20N2S/c18-15(16-10-11-4-2-1-3-5-11)17-14-9-12-6-7-13(14)8-12/h1-5,12-14H,6-10H2,(H2,16,17,18)/t12-,13-,14-/m0/s1
InChIKeyVBXZMNHMHCJQAU-IHRRRGAJSA-N
XLogP2.84
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.41
LogP ≤ 52.84
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-benzyl-3-[[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]carbamothioylamino]thiourea
CID 7859701
1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-3-(pyridin-3-ylmethyl)thiourea
CID 98293669
1-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-phenylthiourea
CID 11882248
1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-3-(thiophen-2-ylmethyl)thiourea
CID 98293704
1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-[[4-(1H-pyrazol-5-yl)phenyl]methyl]thiourea
CID 98890356
1-benzyl-3-[(1S,2R)-2-methylcyclohexyl]thiourea
CID 7924746
1-benzyl-3-[(1R,2R)-2-hydroxycyclohexyl]thiourea
CID 40622519
1-benzyl-3-[(1R,2S)-2-hydroxycyclohexyl]thiourea
CID 40622518
1-(1-benzylpiperidin-4-yl)-3-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]thiourea
CID 11936735
1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-[(2R)-2-(dimethylamino)-2-phenylethyl]thiourea
CID 129377418
1-(4-anilinophenyl)-3-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]thiourea
CID 11919127
1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-[[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]carbamothioylamino]thiourea
CID 98387776

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]thiourea?
The IUPAC name of 1-benzyl-3-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]thiourea (CID 7472003) is 1-benzyl-3-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]thiourea.
What is the SMILES notation for 1-benzyl-3-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]thiourea?
The canonical SMILES for 1-benzyl-3-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]thiourea is S=C(NCc1ccccc1)N[C@H]1C[C@H]2CC[C@H]1C2.
What is the InChIKey of 1-benzyl-3-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]thiourea?
The InChIKey is VBXZMNHMHCJQAU-IHRRRGAJSA-N. The full InChI is InChI=1S/C15H20N2S/c18-15(16-10-11-4-2-1-3-5-11)17-14-9-12-6-7-13(14)8-12/h1-5,12-14H,6-10H2,(H2,16,17,18)/t12-,13-,14-/m0/s1.
What are the key properties of 1-benzyl-3-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]thiourea?
1-benzyl-3-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]thiourea has a molecular weight of 260.41 g/mol, XLogP of 2.84, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]thiourea is sourced from PubChem (CID 7472003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).