1-[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-3-[(Z)-thiophen-2-ylmethylideneamino]thiourea

C13H15N3S2 — CID 98083182

IUPAC1-[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-3-[(Z)-thiophen-2-ylmethylideneamino]thiourea
SMILESS=C(N/N=C\c1cccs1)N[C@H]1C[C@H]2C=C[C@H]1C2
InChIInChI=1S/C13H15N3S2/c17-13(16-14-8-11-2-1-5-18-11)15-12-7-9-3-4-10(12)6-9/h1-5,8-10,12H,6-7H2,(H2,15,16,17)/b14-8-/t9-,10-,12-/m0/s1
InChIKeyTVHNQUQTSHYCFQ-PBHITVFNSA-N
MW277.42 g/mol
LogP2.51
Rot. Bonds3

About 1-[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-3-[(Z)-thiophen-2-ylmethylideneamino]thiourea

1-[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-3-[(Z)-thiophen-2-ylmethylideneamino]thiourea (PubChem CID 98083182) has the molecular formula C13H15N3S2 and a molecular weight of 277.42 g/mol. Its IUPAC name is 1-[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-3-[(Z)-thiophen-2-ylmethylideneamino]thiourea.

Molecular Properties

Compound Name1-[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-3-[(Z)-thiophen-2-ylmethylideneamino]thiourea
PubChem CID98083182
Molecular FormulaC13H15N3S2
Molecular Weight277.42 g/mol
Exact Mass277.07
IUPAC Name1-[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-3-[(Z)-thiophen-2-ylmethylideneamino]thiourea
SMILESS=C(N/N=C\c1cccs1)N[C@H]1C[C@H]2C=C[C@H]1C2
InChIInChI=1S/C13H15N3S2/c17-13(16-14-8-11-2-1-5-18-11)15-12-7-9-3-4-10(12)6-9/h1-5,8-10,12H,6-7H2,(H2,15,16,17)/b14-8-/t9-,10-,12-/m0/s1
InChIKeyTVHNQUQTSHYCFQ-PBHITVFNSA-N
XLogP2.51
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.42
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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-(benzylideneamino)-3-(2-bicyclo[2.2.1]hept-5-enyl)thiourea
CID 85068553
1-(2-bicyclo[2.2.1]hept-5-enyl)-3-[(3,4-dichlorophenyl)methylideneamino]thiourea
CID 2823961
1-[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]-3-[(Z)-(4-nitrophenyl)methylideneamino]thiourea
CID 11859543
1-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-3-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]thiourea
CID 135733461
1-[(3S)-1,1-dioxothiolan-3-yl]-3-[(Z)-thiophen-2-ylmethylideneamino]thiourea
CID 31274685
methyl 4-[(Z)-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]carbamothioylhydrazinylidene]methyl]-1-methylpyrrole-2-carboxylate
CID 98104491
methyl 4-[(Z)-[[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]carbamothioylhydrazinylidene]methyl]-1-methylpyrrole-2-carboxylate
CID 18389087
1-(2-bicyclo[2.2.1]hept-5-enyl)-3-(2-bicyclo[2.2.1]hept-5-enylcarbamothioylamino)thiourea
CID 2803212
1-[(1S,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]-3-[[(1S,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]carbamothioylamino]thiourea
CID 99719772
1-[(4-fluorophenyl)methyl]-3-[(Z)-thiophen-2-ylmethylideneamino]thiourea
CID 8870189
1-[[(2R)-oxolan-2-yl]methyl]-3-[(Z)-thiophen-2-ylmethylideneamino]thiourea
CID 9410123
N-[(E)-thiophen-2-ylmethylideneamino]carbamate
CID 23220005

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-3-[(Z)-thiophen-2-ylmethylideneamino]thiourea?
The IUPAC name of 1-[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-3-[(Z)-thiophen-2-ylmethylideneamino]thiourea (CID 98083182) is 1-[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-3-[(Z)-thiophen-2-ylmethylideneamino]thiourea.
What is the SMILES notation for 1-[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-3-[(Z)-thiophen-2-ylmethylideneamino]thiourea?
The canonical SMILES for 1-[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-3-[(Z)-thiophen-2-ylmethylideneamino]thiourea is S=C(N/N=C\c1cccs1)N[C@H]1C[C@H]2C=C[C@H]1C2.
What is the InChIKey of 1-[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-3-[(Z)-thiophen-2-ylmethylideneamino]thiourea?
The InChIKey is TVHNQUQTSHYCFQ-PBHITVFNSA-N. The full InChI is InChI=1S/C13H15N3S2/c17-13(16-14-8-11-2-1-5-18-11)15-12-7-9-3-4-10(12)6-9/h1-5,8-10,12H,6-7H2,(H2,15,16,17)/b14-8-/t9-,10-,12-/m0/s1.
What are the key properties of 1-[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-3-[(Z)-thiophen-2-ylmethylideneamino]thiourea?
1-[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-3-[(Z)-thiophen-2-ylmethylideneamino]thiourea has a molecular weight of 277.42 g/mol, XLogP of 2.51, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-3-[(Z)-thiophen-2-ylmethylideneamino]thiourea is sourced from PubChem (CID 98083182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).