1-[(3S)-3-hydroxy-3-(1-methylpyrrol-2-yl)propyl]-3-thiophen-2-ylurea

C13H17N3O2S — CID 99998090

IUPAC1-[(3S)-3-hydroxy-3-(1-methylpyrrol-2-yl)propyl]-3-thiophen-2-ylurea
SMILESCn1cccc1[C@@H](O)CCNC(=O)Nc1cccs1
InChIInChI=1S/C13H17N3O2S/c1-16-8-2-4-10(16)11(17)6-7-14-13(18)15-12-5-3-9-19-12/h2-5,8-9,11,17H,6-7H2,1H3,(H2,14,15,18)/t11-/m0/s1
InChIKeyDFMROFMNZYZQLA-NSHDSACASA-N
MW279.37 g/mol
LogP2.33
Rot. Bonds5

About 1-[(3S)-3-hydroxy-3-(1-methylpyrrol-2-yl)propyl]-3-thiophen-2-ylurea

1-[(3S)-3-hydroxy-3-(1-methylpyrrol-2-yl)propyl]-3-thiophen-2-ylurea (PubChem CID 99998090) has the molecular formula C13H17N3O2S and a molecular weight of 279.37 g/mol. Its IUPAC name is 1-[(3S)-3-hydroxy-3-(1-methylpyrrol-2-yl)propyl]-3-thiophen-2-ylurea.

Molecular Properties

Compound Name1-[(3S)-3-hydroxy-3-(1-methylpyrrol-2-yl)propyl]-3-thiophen-2-ylurea
PubChem CID99998090
Molecular FormulaC13H17N3O2S
Molecular Weight279.37 g/mol
Exact Mass279.10
IUPAC Name1-[(3S)-3-hydroxy-3-(1-methylpyrrol-2-yl)propyl]-3-thiophen-2-ylurea
SMILESCn1cccc1[C@@H](O)CCNC(=O)Nc1cccs1
InChIInChI=1S/C13H17N3O2S/c1-16-8-2-4-10(16)11(17)6-7-14-13(18)15-12-5-3-9-19-12/h2-5,8-9,11,17H,6-7H2,1H3,(H2,14,15,18)/t11-/m0/s1
InChIKeyDFMROFMNZYZQLA-NSHDSACASA-N
XLogP2.33
TPSA66.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.37
LogP ≤ 52.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

CID 99997595
CID 99997595
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CID 71781610
CID 71781610
CID 71781634
CID 71781634
CID 86266724
CID 86266724
CID 86266744
CID 86266744
CID 86781543
CID 86781543
CID 99997283
CID 99997283
CID 72006105
CID 72006105
CID 90496245
CID 90496245
CID 92111130
CID 92111130
CID 97566470
CID 97566470

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-hydroxy-3-(1-methylpyrrol-2-yl)propyl]-3-thiophen-2-ylurea?
The IUPAC name of 1-[(3S)-3-hydroxy-3-(1-methylpyrrol-2-yl)propyl]-3-thiophen-2-ylurea (CID 99998090) is 1-[(3S)-3-hydroxy-3-(1-methylpyrrol-2-yl)propyl]-3-thiophen-2-ylurea.
What is the SMILES notation for 1-[(3S)-3-hydroxy-3-(1-methylpyrrol-2-yl)propyl]-3-thiophen-2-ylurea?
The canonical SMILES for 1-[(3S)-3-hydroxy-3-(1-methylpyrrol-2-yl)propyl]-3-thiophen-2-ylurea is Cn1cccc1[C@@H](O)CCNC(=O)Nc1cccs1.
What is the InChIKey of 1-[(3S)-3-hydroxy-3-(1-methylpyrrol-2-yl)propyl]-3-thiophen-2-ylurea?
The InChIKey is DFMROFMNZYZQLA-NSHDSACASA-N. The full InChI is InChI=1S/C13H17N3O2S/c1-16-8-2-4-10(16)11(17)6-7-14-13(18)15-12-5-3-9-19-12/h2-5,8-9,11,17H,6-7H2,1H3,(H2,14,15,18)/t11-/m0/s1.
What are the key properties of 1-[(3S)-3-hydroxy-3-(1-methylpyrrol-2-yl)propyl]-3-thiophen-2-ylurea?
1-[(3S)-3-hydroxy-3-(1-methylpyrrol-2-yl)propyl]-3-thiophen-2-ylurea has a molecular weight of 279.37 g/mol, XLogP of 2.33, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-hydroxy-3-(1-methylpyrrol-2-yl)propyl]-3-thiophen-2-ylurea is sourced from PubChem (CID 99998090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).