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

C13H21N3S — CID 18389130

IUPAC1-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]-3-(cyclopentylideneamino)thiourea
SMILESS=C(NN=C1CCCC1)N[C@@H]1C[C@@H]2CC[C@H]1C2
InChIInChI=1S/C13H21N3S/c17-13(16-15-11-3-1-2-4-11)14-12-8-9-5-6-10(12)7-9/h9-10,12H,1-8H2,(H2,14,16,17)/t9-,10+,12-/m1/s1
InChIKeyUPZWJFLMKGBIJW-JFGNBEQYSA-N
MW251.40 g/mol
LogP2.57
Rot. Bonds2

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

1-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]-3-(cyclopentylideneamino)thiourea (PubChem CID 18389130) has the molecular formula C13H21N3S and a molecular weight of 251.40 g/mol. Its IUPAC name is 1-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]-3-(cyclopentylideneamino)thiourea.

Molecular Properties

Compound Name1-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]-3-(cyclopentylideneamino)thiourea
PubChem CID18389130
Molecular FormulaC13H21N3S
Molecular Weight251.40 g/mol
Exact Mass251.15
IUPAC Name1-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]-3-(cyclopentylideneamino)thiourea
SMILESS=C(NN=C1CCCC1)N[C@@H]1C[C@@H]2CC[C@H]1C2
InChIInChI=1S/C13H21N3S/c17-13(16-15-11-3-1-2-4-11)14-12-8-9-5-6-10(12)7-9/h9-10,12H,1-8H2,(H2,14,16,17)/t9-,10+,12-/m1/s1
InChIKeyUPZWJFLMKGBIJW-JFGNBEQYSA-N
XLogP2.57
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.40
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-(cyclopentylideneamino)-3-[(1S,2R)-2-methylcyclohexyl]thiourea
CID 9122119
1-(cyclohexylideneamino)-3-[(1S,2S)-2-methylcyclohexyl]thiourea
CID 9122148
1-(cycloheptylideneamino)-3-[(1R,2S)-2-methylcyclohexyl]thiourea
CID 9122110
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-[(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,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-[[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]carbamothioylamino]thiourea
CID 98387776
1-cyclohexyl-3-(cyclooctylideneamino)thiourea
CID 7933892
1-(cyclobutylideneamino)-3-cyclopropylthiourea
CID 131041438
1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-3-methylthiourea
CID 98080408
1-(2-bicyclo[2.2.1]heptanyl)-3-(2-methylcyclohexyl)thiourea
CID 16553937
1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-[(Z)-(4-hydroxyphenyl)methylideneamino]thiourea
CID 135933849
1-acetamido-3-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]thiourea
CID 21174598

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]-3-(cyclopentylideneamino)thiourea?
The IUPAC name of 1-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]-3-(cyclopentylideneamino)thiourea (CID 18389130) is 1-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]-3-(cyclopentylideneamino)thiourea.
What is the SMILES notation for 1-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]-3-(cyclopentylideneamino)thiourea?
The canonical SMILES for 1-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]-3-(cyclopentylideneamino)thiourea is S=C(NN=C1CCCC1)N[C@@H]1C[C@@H]2CC[C@H]1C2.
What is the InChIKey of 1-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]-3-(cyclopentylideneamino)thiourea?
The InChIKey is UPZWJFLMKGBIJW-JFGNBEQYSA-N. The full InChI is InChI=1S/C13H21N3S/c17-13(16-15-11-3-1-2-4-11)14-12-8-9-5-6-10(12)7-9/h9-10,12H,1-8H2,(H2,14,16,17)/t9-,10+,12-/m1/s1.
What are the key properties of 1-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]-3-(cyclopentylideneamino)thiourea?
1-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]-3-(cyclopentylideneamino)thiourea has a molecular weight of 251.40 g/mol, XLogP of 2.57, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]-3-(cyclopentylideneamino)thiourea is sourced from PubChem (CID 18389130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).