1-cyclohexyl-3-[(1S,2S)-1-pyrrolidin-1-ium-1-yl-1-thiophen-2-ylpropan-2-yl]urea

C18H30N3OS+ — CID 2330900

IUPAC1-cyclohexyl-3-[(1S,2S)-1-pyrrolidin-1-ium-1-yl-1-thiophen-2-ylpropan-2-yl]urea
SMILESC[C@H](NC(=O)NC1CCCCC1)[C@@H](c1cccs1)[NH+]1CCCC1
InChIInChI=1S/C18H29N3OS/c1-14(19-18(22)20-15-8-3-2-4-9-15)17(16-10-7-13-23-16)21-11-5-6-12-21/h7,10,13-15,17H,2-6,8-9,11-12H2,1H3,(H2,19,20,22)/p+1/t14-,17-/m0/s1
InChIKeyKSCYWXNRJYTFMU-YOEHRIQHSA-O
MW336.53 g/mol
LogP2.49
Rot. Bonds5

About 1-cyclohexyl-3-[(1S,2S)-1-pyrrolidin-1-ium-1-yl-1-thiophen-2-ylpropan-2-yl]urea

1-cyclohexyl-3-[(1S,2S)-1-pyrrolidin-1-ium-1-yl-1-thiophen-2-ylpropan-2-yl]urea (PubChem CID 2330900) has the molecular formula C18H30N3OS+ and a molecular weight of 336.53 g/mol. Its IUPAC name is 1-cyclohexyl-3-[(1S,2S)-1-pyrrolidin-1-ium-1-yl-1-thiophen-2-ylpropan-2-yl]urea.

Molecular Properties

Compound Name1-cyclohexyl-3-[(1S,2S)-1-pyrrolidin-1-ium-1-yl-1-thiophen-2-ylpropan-2-yl]urea
PubChem CID2330900
Molecular FormulaC18H30N3OS+
Molecular Weight336.53 g/mol
Exact Mass336.21
IUPAC Name1-cyclohexyl-3-[(1S,2S)-1-pyrrolidin-1-ium-1-yl-1-thiophen-2-ylpropan-2-yl]urea
SMILESC[C@H](NC(=O)NC1CCCCC1)[C@@H](c1cccs1)[NH+]1CCCC1
InChIInChI=1S/C18H29N3OS/c1-14(19-18(22)20-15-8-3-2-4-9-15)17(16-10-7-13-23-16)21-11-5-6-12-21/h7,10,13-15,17H,2-6,8-9,11-12H2,1H3,(H2,19,20,22)/p+1/t14-,17-/m0/s1
InChIKeyKSCYWXNRJYTFMU-YOEHRIQHSA-O
XLogP2.49
TPSA45.57 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.53
LogP ≤ 52.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

1-cyclohexyl-3-[(1R,2R)-1-pyrrolidin-1-ium-1-yl-1-thiophen-2-ylpropan-2-yl]urea
CID 2330906
N-[(1S,2S)-1-morpholin-4-ium-4-yl-1-thiophen-2-ylpropan-2-yl]cyclohexanecarboxamide
CID 7110557
1-cyclohexyl-3-[(2S)-2-(dimethylamino)-2-thiophen-2-ylethyl]urea
CID 30834300
4-phenoxy-N-[(1S,2R)-1-pyrrolidin-1-ium-1-yl-1-thiophen-2-ylpropan-2-yl]benzamide
CID 2361739
2-nitro-N-[(1S,2S)-1-pyrrolidin-1-ium-1-yl-1-thiophen-2-ylpropan-2-yl]benzamide
CID 2342897
1-cyclohexyl-3-[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]urea
CID 40541623
N-cyclohexyl-2-(1-thiophen-2-ylethylamino)acetamide
CID 43398121
2-(2,5-dimethylphenyl)sulfanyl-N-[(1R,2S)-1-pyrrolidin-1-ium-1-yl-1-thiophen-2-ylpropan-2-yl]acetamide
CID 7440460
1-(4-chlorophenyl)-3-[(1S,2R)-1-morpholin-4-ium-4-yl-1-thiophen-2-ylpropan-2-yl]urea
CID 7111012
N-[(1R,2S)-1-(4-phenylpiperazin-1-ium-1-yl)-1-thiophen-2-ylpropan-2-yl]cyclopropanecarboxamide
CID 7086497
N-cyclohexyl-N'-[(1S,2S)-1-(4-ethylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]oxamide
CID 7110700
1-(2-chlorophenyl)-3-[(1R,2S)-1-pyrrolidin-1-ium-1-yl-1-thiophen-2-ylpropan-2-yl]thiourea
CID 2328180

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-3-[(1S,2S)-1-pyrrolidin-1-ium-1-yl-1-thiophen-2-ylpropan-2-yl]urea?
The IUPAC name of 1-cyclohexyl-3-[(1S,2S)-1-pyrrolidin-1-ium-1-yl-1-thiophen-2-ylpropan-2-yl]urea (CID 2330900) is 1-cyclohexyl-3-[(1S,2S)-1-pyrrolidin-1-ium-1-yl-1-thiophen-2-ylpropan-2-yl]urea.
What is the SMILES notation for 1-cyclohexyl-3-[(1S,2S)-1-pyrrolidin-1-ium-1-yl-1-thiophen-2-ylpropan-2-yl]urea?
The canonical SMILES for 1-cyclohexyl-3-[(1S,2S)-1-pyrrolidin-1-ium-1-yl-1-thiophen-2-ylpropan-2-yl]urea is C[C@H](NC(=O)NC1CCCCC1)[C@@H](c1cccs1)[NH+]1CCCC1.
What is the InChIKey of 1-cyclohexyl-3-[(1S,2S)-1-pyrrolidin-1-ium-1-yl-1-thiophen-2-ylpropan-2-yl]urea?
The InChIKey is KSCYWXNRJYTFMU-YOEHRIQHSA-O. The full InChI is InChI=1S/C18H29N3OS/c1-14(19-18(22)20-15-8-3-2-4-9-15)17(16-10-7-13-23-16)21-11-5-6-12-21/h7,10,13-15,17H,2-6,8-9,11-12H2,1H3,(H2,19,20,22)/p+1/t14-,17-/m0/s1.
What are the key properties of 1-cyclohexyl-3-[(1S,2S)-1-pyrrolidin-1-ium-1-yl-1-thiophen-2-ylpropan-2-yl]urea?
1-cyclohexyl-3-[(1S,2S)-1-pyrrolidin-1-ium-1-yl-1-thiophen-2-ylpropan-2-yl]urea has a molecular weight of 336.53 g/mol, XLogP of 2.49, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-3-[(1S,2S)-1-pyrrolidin-1-ium-1-yl-1-thiophen-2-ylpropan-2-yl]urea is sourced from PubChem (CID 2330900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).