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

C15H18N6S — CID 7042982

IUPAC1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-[4-(tetrazol-1-yl)phenyl]thiourea
SMILESS=C(Nc1ccc(-n2cnnn2)cc1)N[C@H]1C[C@H]2CC[C@H]1C2
InChIInChI=1S/C15H18N6S/c22-15(18-14-8-10-1-2-11(14)7-10)17-12-3-5-13(6-4-12)21-9-16-19-20-21/h3-6,9-11,14H,1-2,7-8H2,(H2,17,18,22)/t10-,11-,14-/m0/s1
InChIKeyPNCVTZHJYLBCRJ-MJVIPROJSA-N
MW314.42 g/mol
LogP2.14
Rot. Bonds3

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

1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-[4-(tetrazol-1-yl)phenyl]thiourea (PubChem CID 7042982) has the molecular formula C15H18N6S and a molecular weight of 314.42 g/mol. Its IUPAC name is 1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-[4-(tetrazol-1-yl)phenyl]thiourea.

Molecular Properties

Compound Name1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-[4-(tetrazol-1-yl)phenyl]thiourea
PubChem CID7042982
Molecular FormulaC15H18N6S
Molecular Weight314.42 g/mol
Exact Mass314.13
IUPAC Name1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-[4-(tetrazol-1-yl)phenyl]thiourea
SMILESS=C(Nc1ccc(-n2cnnn2)cc1)N[C@H]1C[C@H]2CC[C@H]1C2
InChIInChI=1S/C15H18N6S/c22-15(18-14-8-10-1-2-11(14)7-10)17-12-3-5-13(6-4-12)21-9-16-19-20-21/h3-6,9-11,14H,1-2,7-8H2,(H2,17,18,22)/t10-,11-,14-/m0/s1
InChIKeyPNCVTZHJYLBCRJ-MJVIPROJSA-N
XLogP2.14
TPSA67.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.42
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-pyridin-4-ylthiourea
CID 125044957
1-(2-bicyclo[2.2.1]heptanyl)-3-[4-(4-methylpiperidin-1-yl)phenyl]thiourea
CID 71901869
1-(4-anilinophenyl)-3-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]thiourea
CID 11919127
1-(2-bicyclo[2.2.1]heptanyl)-3-(4-propan-2-ylphenyl)thiourea
CID 2809355
4-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]carbamothioylamino]-N-methylbenzamide
CID 11917380
1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-3-[4-(difluoromethylsulfanyl)phenyl]thiourea
CID 18556406
1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-(3,4-dimethoxyphenyl)thiourea
CID 7776616
1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-(4-prop-2-enoxyphenyl)thiourea
CID 125044895
1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-[4-(methylsulfonylmethyl)phenyl]thiourea
CID 98786916
1-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-(3-chloro-4-fluorophenyl)thiourea
CID 92511695
1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-(4-bromo-3-methylphenyl)thiourea
CID 11919242
2-(cyclopropylamino)-N-[4-(tetrazol-1-yl)phenyl]acetamide
CID 61260899

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-[4-(tetrazol-1-yl)phenyl]thiourea?
The IUPAC name of 1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-[4-(tetrazol-1-yl)phenyl]thiourea (CID 7042982) is 1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-[4-(tetrazol-1-yl)phenyl]thiourea.
What is the SMILES notation for 1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-[4-(tetrazol-1-yl)phenyl]thiourea?
The canonical SMILES for 1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-[4-(tetrazol-1-yl)phenyl]thiourea is S=C(Nc1ccc(-n2cnnn2)cc1)N[C@H]1C[C@H]2CC[C@H]1C2.
What is the InChIKey of 1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-[4-(tetrazol-1-yl)phenyl]thiourea?
The InChIKey is PNCVTZHJYLBCRJ-MJVIPROJSA-N. The full InChI is InChI=1S/C15H18N6S/c22-15(18-14-8-10-1-2-11(14)7-10)17-12-3-5-13(6-4-12)21-9-16-19-20-21/h3-6,9-11,14H,1-2,7-8H2,(H2,17,18,22)/t10-,11-,14-/m0/s1.
What are the key properties of 1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-[4-(tetrazol-1-yl)phenyl]thiourea?
1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-[4-(tetrazol-1-yl)phenyl]thiourea has a molecular weight of 314.42 g/mol, XLogP of 2.14, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-[4-(tetrazol-1-yl)phenyl]thiourea is sourced from PubChem (CID 7042982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).