1-[(5-chlorothiophen-2-yl)methyl]-3-(3-hydroxy-1-adamantyl)urea

C16H21ClN2O2S — CID 132971584

IUPAC1-[(5-chlorothiophen-2-yl)methyl]-3-(3-hydroxy-1-adamantyl)urea
SMILESO=C(NCc1ccc(Cl)s1)NC12CC3CC(CC(O)(C3)C1)C2
InChIInChI=1S/C16H21ClN2O2S/c17-13-2-1-12(22-13)8-18-14(20)19-15-4-10-3-11(5-15)7-16(21,6-10)9-15/h1-2,10-11,21H,3-9H2,(H2,18,19,20)
InChIKeyLJJBFOJZBOLADI-UHFFFAOYSA-N
MW340.88 g/mol
LogP3.28
Rot. Bonds3

About 1-[(5-chlorothiophen-2-yl)methyl]-3-(3-hydroxy-1-adamantyl)urea

1-[(5-chlorothiophen-2-yl)methyl]-3-(3-hydroxy-1-adamantyl)urea (PubChem CID 132971584) has the molecular formula C16H21ClN2O2S and a molecular weight of 340.88 g/mol. Its IUPAC name is 1-[(5-chlorothiophen-2-yl)methyl]-3-(3-hydroxy-1-adamantyl)urea.

Molecular Properties

Compound Name1-[(5-chlorothiophen-2-yl)methyl]-3-(3-hydroxy-1-adamantyl)urea
PubChem CID132971584
Molecular FormulaC16H21ClN2O2S
Molecular Weight340.88 g/mol
Exact Mass340.10
IUPAC Name1-[(5-chlorothiophen-2-yl)methyl]-3-(3-hydroxy-1-adamantyl)urea
SMILESO=C(NCc1ccc(Cl)s1)NC12CC3CC(CC(O)(C3)C1)C2
InChIInChI=1S/C16H21ClN2O2S/c17-13-2-1-12(22-13)8-18-14(20)19-15-4-10-3-11(5-15)7-16(21,6-10)9-15/h1-2,10-11,21H,3-9H2,(H2,18,19,20)
InChIKeyLJJBFOJZBOLADI-UHFFFAOYSA-N
XLogP3.28
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.88
LogP ≤ 53.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(5-chlorothiophen-2-yl)methyl]-3-(oxolan-3-yl)urea
CID 115758267
2-[1-[(5-chlorothiophen-2-yl)methylcarbamoylamino]cyclohexyl]acetic acid
CID 64701883
1-[(5-chlorothiophen-2-yl)methyl]-3-methoxyurea
CID 47229061
N-(3-hydroxy-1-adamantyl)acetamide
CID 2842792
3-[(2,6-dichlorophenyl)methylamino]adamantan-1-ol
CID 17216509
3-amino-N-[(5-chlorothiophen-2-yl)methyl]cyclobutane-1-carboxamide
CID 115161504
2-chloro-N-[(5-chlorothiophen-2-yl)methyl]acetamide
CID 50988904
(5R,7R)-3-[(2-chlorophenyl)methylamino]adamantan-1-ol
CID 98296417
4-[(3-hydroxy-1-adamantyl)carbamoylamino]cyclohexane-1-carboxylic acid
CID 122023903
1-(thiophen-2-ylmethyl)-3-(3-tricyclo[3.1.1.11,3]octanyl)urea
CID 71031668
1-(1-adamantyl)-3-[(4-hydroxy-2,3-dihydrochromen-4-yl)methyl]urea
CID 90535988
[2-(1-adamantylmethylamino)-2-oxoethyl]-[(5-chlorothiophen-2-yl)methyl]-methylazanium
CID 9293505

Frequently Asked Questions

What is the IUPAC name of 1-[(5-chlorothiophen-2-yl)methyl]-3-(3-hydroxy-1-adamantyl)urea?
The IUPAC name of 1-[(5-chlorothiophen-2-yl)methyl]-3-(3-hydroxy-1-adamantyl)urea (CID 132971584) is 1-[(5-chlorothiophen-2-yl)methyl]-3-(3-hydroxy-1-adamantyl)urea.
What is the SMILES notation for 1-[(5-chlorothiophen-2-yl)methyl]-3-(3-hydroxy-1-adamantyl)urea?
The canonical SMILES for 1-[(5-chlorothiophen-2-yl)methyl]-3-(3-hydroxy-1-adamantyl)urea is O=C(NCc1ccc(Cl)s1)NC12CC3CC(CC(O)(C3)C1)C2.
What is the InChIKey of 1-[(5-chlorothiophen-2-yl)methyl]-3-(3-hydroxy-1-adamantyl)urea?
The InChIKey is LJJBFOJZBOLADI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN2O2S/c17-13-2-1-12(22-13)8-18-14(20)19-15-4-10-3-11(5-15)7-16(21,6-10)9-15/h1-2,10-11,21H,3-9H2,(H2,18,19,20).
What are the key properties of 1-[(5-chlorothiophen-2-yl)methyl]-3-(3-hydroxy-1-adamantyl)urea?
1-[(5-chlorothiophen-2-yl)methyl]-3-(3-hydroxy-1-adamantyl)urea has a molecular weight of 340.88 g/mol, XLogP of 3.28, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-chlorothiophen-2-yl)methyl]-3-(3-hydroxy-1-adamantyl)urea is sourced from PubChem (CID 132971584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).