1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-3-(thiophen-2-ylmethyl)thiourea

C13H18N2S2 — CID 98293704

IUPAC1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-3-(thiophen-2-ylmethyl)thiourea
SMILESS=C(NCc1cccs1)N[C@@H]1C[C@@H]2CC[C@@H]1C2
InChIInChI=1S/C13H18N2S2/c16-13(14-8-11-2-1-5-17-11)15-12-7-9-3-4-10(12)6-9/h1-2,5,9-10,12H,3-4,6-8H2,(H2,14,15,16)/t9-,10-,12-/m1/s1
InChIKeyLZKYBAZKTWPYCH-CKYFFXLPSA-N
MW266.43 g/mol
LogP2.90
Rot. Bonds3

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

1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-3-(thiophen-2-ylmethyl)thiourea (PubChem CID 98293704) has the molecular formula C13H18N2S2 and a molecular weight of 266.43 g/mol. Its IUPAC name is 1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-3-(thiophen-2-ylmethyl)thiourea.

Molecular Properties

Compound Name1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-3-(thiophen-2-ylmethyl)thiourea
PubChem CID98293704
Molecular FormulaC13H18N2S2
Molecular Weight266.43 g/mol
Exact Mass266.09
IUPAC Name1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-3-(thiophen-2-ylmethyl)thiourea
SMILESS=C(NCc1cccs1)N[C@@H]1C[C@@H]2CC[C@@H]1C2
InChIInChI=1S/C13H18N2S2/c16-13(14-8-11-2-1-5-17-11)15-12-7-9-3-4-10(12)6-9/h1-2,5,9-10,12H,3-4,6-8H2,(H2,14,15,16)/t9-,10-,12-/m1/s1
InChIKeyLZKYBAZKTWPYCH-CKYFFXLPSA-N
XLogP2.90
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.43
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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1-benzyl-3-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]thiourea
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1-benzyl-3-[[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]carbamothioylamino]thiourea
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[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl] N-(thiophen-2-ylmethyl)carbamate
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1-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-phenylthiourea
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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-(2-bicyclo[2.2.1]heptanyl)-3-[[2-(dimethylamino)-3-pyridinyl]methyl]thiourea
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1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]thiourea
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1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-[[4-(1H-pyrazol-5-yl)phenyl]methyl]thiourea
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Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-3-(thiophen-2-ylmethyl)thiourea?
The IUPAC name of 1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-3-(thiophen-2-ylmethyl)thiourea (CID 98293704) is 1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-3-(thiophen-2-ylmethyl)thiourea.
What is the SMILES notation for 1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-3-(thiophen-2-ylmethyl)thiourea?
The canonical SMILES for 1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-3-(thiophen-2-ylmethyl)thiourea is S=C(NCc1cccs1)N[C@@H]1C[C@@H]2CC[C@@H]1C2.
What is the InChIKey of 1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-3-(thiophen-2-ylmethyl)thiourea?
The InChIKey is LZKYBAZKTWPYCH-CKYFFXLPSA-N. The full InChI is InChI=1S/C13H18N2S2/c16-13(14-8-11-2-1-5-17-11)15-12-7-9-3-4-10(12)6-9/h1-2,5,9-10,12H,3-4,6-8H2,(H2,14,15,16)/t9-,10-,12-/m1/s1.
What are the key properties of 1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-3-(thiophen-2-ylmethyl)thiourea?
1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-3-(thiophen-2-ylmethyl)thiourea has a molecular weight of 266.43 g/mol, XLogP of 2.90, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-3-(thiophen-2-ylmethyl)thiourea is sourced from PubChem (CID 98293704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).