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

C16H22N4S2 — CID 7859701

IUPAC1-benzyl-3-[[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]carbamothioylamino]thiourea
SMILESS=C(NCc1ccccc1)NNC(=S)N[C@H]1C[C@H]2CC[C@H]1C2
InChIInChI=1S/C16H22N4S2/c21-15(17-10-11-4-2-1-3-5-11)19-20-16(22)18-14-9-12-6-7-13(14)8-12/h1-5,12-14H,6-10H2,(H2,17,19,21)(H2,18,20,22)/t12-,13-,14-/m0/s1
InChIKeyDGLIKJONFFASFP-IHRRRGAJSA-N
MW334.51 g/mol
LogP2.22
Rot. Bonds3

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

1-benzyl-3-[[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]carbamothioylamino]thiourea (PubChem CID 7859701) has the molecular formula C16H22N4S2 and a molecular weight of 334.51 g/mol. Its IUPAC name is 1-benzyl-3-[[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]carbamothioylamino]thiourea.

Molecular Properties

Compound Name1-benzyl-3-[[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]carbamothioylamino]thiourea
PubChem CID7859701
Molecular FormulaC16H22N4S2
Molecular Weight334.51 g/mol
Exact Mass334.13
IUPAC Name1-benzyl-3-[[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]carbamothioylamino]thiourea
SMILESS=C(NCc1ccccc1)NNC(=S)N[C@H]1C[C@H]2CC[C@H]1C2
InChIInChI=1S/C16H22N4S2/c21-15(17-10-11-4-2-1-3-5-11)19-20-16(22)18-14-9-12-6-7-13(14)8-12/h1-5,12-14H,6-10H2,(H2,17,19,21)(H2,18,20,22)/t12-,13-,14-/m0/s1
InChIKeyDGLIKJONFFASFP-IHRRRGAJSA-N
XLogP2.22
TPSA48.12 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.51
LogP ≤ 52.22
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-benzyl-3-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]thiourea
CID 7472003
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,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-(pyridin-3-ylmethyl)thiourea
CID 98293669
1-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-phenylthiourea
CID 11882248
1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-[(2-hydroxybenzoyl)amino]thiourea
CID 11919283
1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-3-(thiophen-2-ylmethyl)thiourea
CID 98293704
1-(1-benzylpiperidin-4-yl)-3-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]thiourea
CID 11936735
1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-[[4-(1H-pyrazol-5-yl)phenyl]methyl]thiourea
CID 98890356
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-(4-anilinophenyl)-3-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]thiourea
CID 11919127

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]carbamothioylamino]thiourea?
The IUPAC name of 1-benzyl-3-[[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]carbamothioylamino]thiourea (CID 7859701) is 1-benzyl-3-[[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]carbamothioylamino]thiourea.
What is the SMILES notation for 1-benzyl-3-[[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]carbamothioylamino]thiourea?
The canonical SMILES for 1-benzyl-3-[[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]carbamothioylamino]thiourea is S=C(NCc1ccccc1)NNC(=S)N[C@H]1C[C@H]2CC[C@H]1C2.
What is the InChIKey of 1-benzyl-3-[[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]carbamothioylamino]thiourea?
The InChIKey is DGLIKJONFFASFP-IHRRRGAJSA-N. The full InChI is InChI=1S/C16H22N4S2/c21-15(17-10-11-4-2-1-3-5-11)19-20-16(22)18-14-9-12-6-7-13(14)8-12/h1-5,12-14H,6-10H2,(H2,17,19,21)(H2,18,20,22)/t12-,13-,14-/m0/s1.
What are the key properties of 1-benzyl-3-[[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]carbamothioylamino]thiourea?
1-benzyl-3-[[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]carbamothioylamino]thiourea has a molecular weight of 334.51 g/mol, XLogP of 2.22, 3 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]carbamothioylamino]thiourea is sourced from PubChem (CID 7859701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).