1-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]-3-(2,4,6-trichloroanilino)thiourea

C14H16Cl3N3S — CID 50904760

IUPAC1-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]-3-(2,4,6-trichloroanilino)thiourea
SMILESS=C(NNc1c(Cl)cc(Cl)cc1Cl)N[C@@H]1C[C@@H]2CC[C@H]1C2
InChIInChI=1S/C14H16Cl3N3S/c15-9-5-10(16)13(11(17)6-9)19-20-14(21)18-12-4-7-1-2-8(12)3-7/h5-8,12,19H,1-4H2,(H2,18,20,21)/t7-,8+,12-/m1/s1
InChIKeyKIBKVQNSQGHGMX-RGNHYFCHSA-N
MW364.73 g/mol
LogP4.63
Rot. Bonds3

About 1-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]-3-(2,4,6-trichloroanilino)thiourea

1-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]-3-(2,4,6-trichloroanilino)thiourea (PubChem CID 50904760) has the molecular formula C14H16Cl3N3S and a molecular weight of 364.73 g/mol. Its IUPAC name is 1-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]-3-(2,4,6-trichloroanilino)thiourea.

Molecular Properties

Compound Name1-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]-3-(2,4,6-trichloroanilino)thiourea
PubChem CID50904760
Molecular FormulaC14H16Cl3N3S
Molecular Weight364.73 g/mol
Exact Mass363.01
IUPAC Name1-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]-3-(2,4,6-trichloroanilino)thiourea
SMILESS=C(NNc1c(Cl)cc(Cl)cc1Cl)N[C@@H]1C[C@@H]2CC[C@H]1C2
InChIInChI=1S/C14H16Cl3N3S/c15-9-5-10(16)13(11(17)6-9)19-20-14(21)18-12-4-7-1-2-8(12)3-7/h5-8,12,19H,1-4H2,(H2,18,20,21)/t7-,8+,12-/m1/s1
InChIKeyKIBKVQNSQGHGMX-RGNHYFCHSA-N
XLogP4.63
TPSA36.09 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.73
LogP ≤ 54.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]-3-(2,4,6-trichloroanilino)thiourea?
The IUPAC name of 1-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]-3-(2,4,6-trichloroanilino)thiourea (CID 50904760) is 1-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]-3-(2,4,6-trichloroanilino)thiourea.
What is the SMILES notation for 1-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]-3-(2,4,6-trichloroanilino)thiourea?
The canonical SMILES for 1-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]-3-(2,4,6-trichloroanilino)thiourea is S=C(NNc1c(Cl)cc(Cl)cc1Cl)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-(2,4,6-trichloroanilino)thiourea?
The InChIKey is KIBKVQNSQGHGMX-RGNHYFCHSA-N. The full InChI is InChI=1S/C14H16Cl3N3S/c15-9-5-10(16)13(11(17)6-9)19-20-14(21)18-12-4-7-1-2-8(12)3-7/h5-8,12,19H,1-4H2,(H2,18,20,21)/t7-,8+,12-/m1/s1.
What are the key properties of 1-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]-3-(2,4,6-trichloroanilino)thiourea?
1-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]-3-(2,4,6-trichloroanilino)thiourea has a molecular weight of 364.73 g/mol, XLogP of 4.63, 3 rotatable bonds, 3 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-(2,4,6-trichloroanilino)thiourea is sourced from PubChem (CID 50904760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).