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

C11H21N3O2S2 — CID 98785800

IUPAC1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-[2-(methanesulfonamido)ethyl]thiourea
SMILESCS(=O)(=O)NCCNC(=S)N[C@@H]1C[C@H]2CC[C@H]1C2
InChIInChI=1S/C11H21N3O2S2/c1-18(15,16)13-5-4-12-11(17)14-10-7-8-2-3-9(10)6-8/h8-10,13H,2-7H2,1H3,(H2,12,14,17)/t8-,9-,10+/m0/s1
InChIKeyVPOMQTGBYYQQQX-LPEHRKFASA-N
MW291.44 g/mol
LogP0.19
Rot. Bonds5

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

1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-[2-(methanesulfonamido)ethyl]thiourea (PubChem CID 98785800) has the molecular formula C11H21N3O2S2 and a molecular weight of 291.44 g/mol. Its IUPAC name is 1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-[2-(methanesulfonamido)ethyl]thiourea.

Molecular Properties

Compound Name1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-[2-(methanesulfonamido)ethyl]thiourea
PubChem CID98785800
Molecular FormulaC11H21N3O2S2
Molecular Weight291.44 g/mol
Exact Mass291.11
IUPAC Name1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-[2-(methanesulfonamido)ethyl]thiourea
SMILESCS(=O)(=O)NCCNC(=S)N[C@@H]1C[C@H]2CC[C@H]1C2
InChIInChI=1S/C11H21N3O2S2/c1-18(15,16)13-5-4-12-11(17)14-10-7-8-2-3-9(10)6-8/h8-10,13H,2-7H2,1H3,(H2,12,14,17)/t8-,9-,10+/m0/s1
InChIKeyVPOMQTGBYYQQQX-LPEHRKFASA-N
XLogP0.19
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.44
LogP ≤ 50.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-3-methylthiourea
CID 98080408
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,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-[(2S)-2-hydroxypropyl]thiourea
CID 11859375
1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-[(2R)-2-hydroxypropyl]thiourea
CID 98387964
1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-3-[2-(4-sulfamoylphenyl)ethyl]thiourea
CID 18557108
1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-2-[2-(methanesulfonamido)ethyl]-3-(2-methoxyethyl)guanidine
CID 98791772
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-[[2-[2-[[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]carbamothioyl]hydrazinyl]-2-oxoacetyl]amino]thiourea
CID 98393025
1-(2-bicyclo[2.2.1]heptanyl)-3-(2-methylcyclohexyl)thiourea
CID 16553937
1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-[4-(methylsulfonylmethyl)phenyl]thiourea
CID 98786916

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-[2-(methanesulfonamido)ethyl]thiourea?
The IUPAC name of 1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-[2-(methanesulfonamido)ethyl]thiourea (CID 98785800) is 1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-[2-(methanesulfonamido)ethyl]thiourea.
What is the SMILES notation for 1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-[2-(methanesulfonamido)ethyl]thiourea?
The canonical SMILES for 1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-[2-(methanesulfonamido)ethyl]thiourea is CS(=O)(=O)NCCNC(=S)N[C@@H]1C[C@H]2CC[C@H]1C2.
What is the InChIKey of 1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-[2-(methanesulfonamido)ethyl]thiourea?
The InChIKey is VPOMQTGBYYQQQX-LPEHRKFASA-N. The full InChI is InChI=1S/C11H21N3O2S2/c1-18(15,16)13-5-4-12-11(17)14-10-7-8-2-3-9(10)6-8/h8-10,13H,2-7H2,1H3,(H2,12,14,17)/t8-,9-,10+/m0/s1.
What are the key properties of 1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-[2-(methanesulfonamido)ethyl]thiourea?
1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-[2-(methanesulfonamido)ethyl]thiourea has a molecular weight of 291.44 g/mol, XLogP of 0.19, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-[2-(methanesulfonamido)ethyl]thiourea is sourced from PubChem (CID 98785800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).