1-[1,3-dihydroxy-1-(5-undec-1-ynylthiophen-2-yl)propan-2-yl]-3-methylurea

C20H32N2O3S — CID 67741925

IUPAC1-[1,3-dihydroxy-1-(5-undec-1-ynylthiophen-2-yl)propan-2-yl]-3-methylurea
SMILESCCCCCCCCCC#Cc1ccc(C(O)C(CO)NC(=O)NC)s1
InChIInChI=1S/C20H32N2O3S/c1-3-4-5-6-7-8-9-10-11-12-16-13-14-18(26-16)19(24)17(15-23)22-20(25)21-2/h13-14,17,19,23-24H,3-10,15H2,1-2H3,(H2,21,22,25)
InChIKeyYWFHPQIQTNSMBZ-UHFFFAOYSA-N
MW380.55 g/mol
LogP3.56
Rot. Bonds11

About 1-[1,3-dihydroxy-1-(5-undec-1-ynylthiophen-2-yl)propan-2-yl]-3-methylurea

1-[1,3-dihydroxy-1-(5-undec-1-ynylthiophen-2-yl)propan-2-yl]-3-methylurea (PubChem CID 67741925) has the molecular formula C20H32N2O3S and a molecular weight of 380.55 g/mol. Its IUPAC name is 1-[1,3-dihydroxy-1-(5-undec-1-ynylthiophen-2-yl)propan-2-yl]-3-methylurea.

Molecular Properties

Compound Name1-[1,3-dihydroxy-1-(5-undec-1-ynylthiophen-2-yl)propan-2-yl]-3-methylurea
PubChem CID67741925
Molecular FormulaC20H32N2O3S
Molecular Weight380.55 g/mol
Exact Mass380.21
IUPAC Name1-[1,3-dihydroxy-1-(5-undec-1-ynylthiophen-2-yl)propan-2-yl]-3-methylurea
SMILESCCCCCCCCCC#Cc1ccc(C(O)C(CO)NC(=O)NC)s1
InChIInChI=1S/C20H32N2O3S/c1-3-4-5-6-7-8-9-10-11-12-16-13-14-18(26-16)19(24)17(15-23)22-20(25)21-2/h13-14,17,19,23-24H,3-10,15H2,1-2H3,(H2,21,22,25)
InChIKeyYWFHPQIQTNSMBZ-UHFFFAOYSA-N
XLogP3.56
TPSA81.59 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.55
LogP ≤ 53.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(5-dodec-1-ynylthiophen-2-yl)-1,3-dihydroxypropan-2-yl]acetamide
CID 18372931
ethyl 2-acetamido-3-(5-dodec-1-ynylthiophen-2-yl)-3-hydroxypropanoate
CID 15342122
tert-butyl-[1-(5-dodec-1-ynylthiophen-2-yl)-1,3-dihydroxypropan-2-yl]carbamic acid
CID 18372965
N-[1,3-dihydroxy-1-(3-undec-1-ynylphenyl)propan-2-yl]acetamide
CID 18373000
5-undec-1-ynylthiophene-2-carbaldehyde
CID 18373132
1-(dimethylamino)-1-(5-dodec-1-ynylthiophen-2-yl)propane-1,3-diol
CID 19424748
2-amino-1-(5-dodec-1-ynylthiophen-3-yl)propane-1,3-diol;(Z)-but-2-enedioic acid
CID 70163083
tert-butyl N-[1-(5-dodec-1-ynylthiophen-2-yl)-1,3-dihydroxypropyl]carbamate
CID 19424755
tert-butyl N-[1-(5-dodec-1-ynylthiophen-2-yl)-1,3-dihydroxypropyl]-N-methylcarbamate
CID 22407196
[4-(4-dec-1-ynylbenzoyl)phenyl]-(4-dec-1-ynylphenyl)methanone
CID 101141033
2-(dimethylamino)-1-(4-dodec-1-ynylthiophen-2-yl)propane-1,3-diol
CID 18373063
3-hept-1-ynyl-N-(1-hydroxypropan-2-yl)benzamide
CID 59260246

Frequently Asked Questions

What is the IUPAC name of 1-[1,3-dihydroxy-1-(5-undec-1-ynylthiophen-2-yl)propan-2-yl]-3-methylurea?
The IUPAC name of 1-[1,3-dihydroxy-1-(5-undec-1-ynylthiophen-2-yl)propan-2-yl]-3-methylurea (CID 67741925) is 1-[1,3-dihydroxy-1-(5-undec-1-ynylthiophen-2-yl)propan-2-yl]-3-methylurea.
What is the SMILES notation for 1-[1,3-dihydroxy-1-(5-undec-1-ynylthiophen-2-yl)propan-2-yl]-3-methylurea?
The canonical SMILES for 1-[1,3-dihydroxy-1-(5-undec-1-ynylthiophen-2-yl)propan-2-yl]-3-methylurea is CCCCCCCCCC#Cc1ccc(C(O)C(CO)NC(=O)NC)s1.
What is the InChIKey of 1-[1,3-dihydroxy-1-(5-undec-1-ynylthiophen-2-yl)propan-2-yl]-3-methylurea?
The InChIKey is YWFHPQIQTNSMBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N2O3S/c1-3-4-5-6-7-8-9-10-11-12-16-13-14-18(26-16)19(24)17(15-23)22-20(25)21-2/h13-14,17,19,23-24H,3-10,15H2,1-2H3,(H2,21,22,25).
What are the key properties of 1-[1,3-dihydroxy-1-(5-undec-1-ynylthiophen-2-yl)propan-2-yl]-3-methylurea?
1-[1,3-dihydroxy-1-(5-undec-1-ynylthiophen-2-yl)propan-2-yl]-3-methylurea has a molecular weight of 380.55 g/mol, XLogP of 3.56, 11 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1,3-dihydroxy-1-(5-undec-1-ynylthiophen-2-yl)propan-2-yl]-3-methylurea is sourced from PubChem (CID 67741925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).