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

C16H26N4S2 — CID 98083131

IUPAC1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-3-[[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]carbamothioylamino]thiourea
SMILESS=C(NNC(=S)N[C@@H]1C[C@@H]2CC[C@@H]1C2)N[C@H]1C[C@@H]2CC[C@@H]1C2
InChIInChI=1S/C16H26N4S2/c21-15(17-13-7-9-1-3-11(13)5-9)19-20-16(22)18-14-8-10-2-4-12(14)6-10/h9-14H,1-8H2,(H2,17,19,21)(H2,18,20,22)/t9-,10-,11-,12-,13-,14+/m1/s1
InChIKeyFJRHPVVQAWERQO-UQPQVDFHSA-N
MW338.55 g/mol
LogP2.21
Rot. Bonds2

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

1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-3-[[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]carbamothioylamino]thiourea (PubChem CID 98083131) has the molecular formula C16H26N4S2 and a molecular weight of 338.55 g/mol. Its IUPAC name is 1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-3-[[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]carbamothioylamino]thiourea.

Molecular Properties

Compound Name1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-3-[[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]carbamothioylamino]thiourea
PubChem CID98083131
Molecular FormulaC16H26N4S2
Molecular Weight338.55 g/mol
Exact Mass338.16
IUPAC Name1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-3-[[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]carbamothioylamino]thiourea
SMILESS=C(NNC(=S)N[C@@H]1C[C@@H]2CC[C@@H]1C2)N[C@H]1C[C@@H]2CC[C@@H]1C2
InChIInChI=1S/C16H26N4S2/c21-15(17-13-7-9-1-3-11(13)5-9)19-20-16(22)18-14-8-10-2-4-12(14)6-10/h9-14H,1-8H2,(H2,17,19,21)(H2,18,20,22)/t9-,10-,11-,12-,13-,14+/m1/s1
InChIKeyFJRHPVVQAWERQO-UQPQVDFHSA-N
XLogP2.21
TPSA48.12 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.55
LogP ≤ 52.21
H-Bond Donors ≤ 54
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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Related Compounds

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-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-[[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]carbamothioylamino]thiourea
CID 98387776
1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-3-[[2-[2-[[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]carbamothioyl]hydrazinyl]-2-oxoacetyl]amino]thiourea
CID 98393025
1-acetamido-3-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]thiourea
CID 21174598
1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-3-methylthiourea
CID 98080408
1-benzyl-3-[[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]carbamothioylamino]thiourea
CID 7859701
1-(2-bicyclo[2.2.1]heptanyl)-3-(2-methylcyclohexyl)thiourea
CID 16553937
1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-[(2-hydroxybenzoyl)amino]thiourea
CID 11919283
1-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]-3-(2,4,6-trichloroanilino)thiourea
CID 50904760
1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-[(2R)-2-hydroxypropyl]thiourea
CID 98387964
1-(2-bicyclo[2.2.1]heptanyl)-3-piperidin-1-ylthiourea
CID 16553925
1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-piperidin-1-ylthiourea
CID 98752058

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-3-[[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]carbamothioylamino]thiourea?
The IUPAC name of 1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-3-[[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]carbamothioylamino]thiourea (CID 98083131) is 1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-3-[[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]carbamothioylamino]thiourea.
What is the SMILES notation for 1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-3-[[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]carbamothioylamino]thiourea?
The canonical SMILES for 1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-3-[[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]carbamothioylamino]thiourea is S=C(NNC(=S)N[C@@H]1C[C@@H]2CC[C@@H]1C2)N[C@H]1C[C@@H]2CC[C@@H]1C2.
What is the InChIKey of 1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-3-[[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]carbamothioylamino]thiourea?
The InChIKey is FJRHPVVQAWERQO-UQPQVDFHSA-N. The full InChI is InChI=1S/C16H26N4S2/c21-15(17-13-7-9-1-3-11(13)5-9)19-20-16(22)18-14-8-10-2-4-12(14)6-10/h9-14H,1-8H2,(H2,17,19,21)(H2,18,20,22)/t9-,10-,11-,12-,13-,14+/m1/s1.
What are the key properties of 1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-3-[[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]carbamothioylamino]thiourea?
1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-3-[[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]carbamothioylamino]thiourea has a molecular weight of 338.55 g/mol, XLogP of 2.21, 2 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-3-[[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]carbamothioylamino]thiourea is sourced from PubChem (CID 98083131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).