1-[2-(4-bromophenyl)sulfanylethyl]-3-[(R)-(1-methylimidazol-2-yl)-phenylmethyl]urea

C20H21BrN4OS — CID 25356312

IUPAC1-[2-(4-bromophenyl)sulfanylethyl]-3-[(R)-(1-methylimidazol-2-yl)-phenylmethyl]urea
SMILESCn1ccnc1[C@H](NC(=O)NCCSc1ccc(Br)cc1)c1ccccc1
InChIInChI=1S/C20H21BrN4OS/c1-25-13-11-22-19(25)18(15-5-3-2-4-6-15)24-20(26)23-12-14-27-17-9-7-16(21)8-10-17/h2-11,13,18H,12,14H2,1H3,(H2,23,24,26)/t18-/m1/s1
InChIKeyDIRBFBCOGLHNAD-GOSISDBHSA-N
MW445.39 g/mol
LogP4.36
Rot. Bonds7

About 1-[2-(4-bromophenyl)sulfanylethyl]-3-[(R)-(1-methylimidazol-2-yl)-phenylmethyl]urea

1-[2-(4-bromophenyl)sulfanylethyl]-3-[(R)-(1-methylimidazol-2-yl)-phenylmethyl]urea (PubChem CID 25356312) has the molecular formula C20H21BrN4OS and a molecular weight of 445.39 g/mol. Its IUPAC name is 1-[2-(4-bromophenyl)sulfanylethyl]-3-[(R)-(1-methylimidazol-2-yl)-phenylmethyl]urea.

Molecular Properties

Compound Name1-[2-(4-bromophenyl)sulfanylethyl]-3-[(R)-(1-methylimidazol-2-yl)-phenylmethyl]urea
PubChem CID25356312
Molecular FormulaC20H21BrN4OS
Molecular Weight445.39 g/mol
Exact Mass444.06
IUPAC Name1-[2-(4-bromophenyl)sulfanylethyl]-3-[(R)-(1-methylimidazol-2-yl)-phenylmethyl]urea
SMILESCn1ccnc1[C@H](NC(=O)NCCSc1ccc(Br)cc1)c1ccccc1
InChIInChI=1S/C20H21BrN4OS/c1-25-13-11-22-19(25)18(15-5-3-2-4-6-15)24-20(26)23-12-14-27-17-9-7-16(21)8-10-17/h2-11,13,18H,12,14H2,1H3,(H2,23,24,26)/t18-/m1/s1
InChIKeyDIRBFBCOGLHNAD-GOSISDBHSA-N
XLogP4.36
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.39
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(4-bromophenyl)-N-[(1-methylimidazol-2-yl)-phenylmethyl]acetamide
CID 46512994
N-[(R)-(1-methylimidazol-2-yl)-phenylmethyl]-2-phenylsulfanylacetamide
CID 40809503
1-[(R)-(1-methylimidazol-2-yl)-phenylmethyl]-3-[2-(6-methyl-3-pyridinyl)ethyl]urea
CID 96516387
4-(4-bromophenyl)-N-[(R)-(1-methylimidazol-2-yl)-phenylmethyl]-4-oxobutanamide
CID 31357215
(2S)-2-(4-bromophenoxy)-N-[(S)-(1-methylimidazol-2-yl)-phenylmethyl]propanamide
CID 25372368
1-[(2-methoxyphenyl)methyl]-3-[(S)-(1-methylimidazol-2-yl)-phenylmethyl]urea
CID 38202343
tert-butyl N-[3-[[(1-methylimidazol-2-yl)-phenylmethyl]amino]-3-oxopropyl]carbamate
CID 46533040
3-amino-N-[(1-methylimidazol-2-yl)-phenylmethyl]propanamide
CID 61253020
2-hydroxyethyl N-[(1-methylimidazol-2-yl)-phenylmethyl]carbamate
CID 79349483
1-butyl-3-[(S)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]urea
CID 36961553
1-[(R)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-3-(3-hydroxypropyl)urea
CID 94149099
1-[(S)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-3-(2-ethoxyethyl)urea
CID 94042521

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-bromophenyl)sulfanylethyl]-3-[(R)-(1-methylimidazol-2-yl)-phenylmethyl]urea?
The IUPAC name of 1-[2-(4-bromophenyl)sulfanylethyl]-3-[(R)-(1-methylimidazol-2-yl)-phenylmethyl]urea (CID 25356312) is 1-[2-(4-bromophenyl)sulfanylethyl]-3-[(R)-(1-methylimidazol-2-yl)-phenylmethyl]urea.
What is the SMILES notation for 1-[2-(4-bromophenyl)sulfanylethyl]-3-[(R)-(1-methylimidazol-2-yl)-phenylmethyl]urea?
The canonical SMILES for 1-[2-(4-bromophenyl)sulfanylethyl]-3-[(R)-(1-methylimidazol-2-yl)-phenylmethyl]urea is Cn1ccnc1[C@H](NC(=O)NCCSc1ccc(Br)cc1)c1ccccc1.
What is the InChIKey of 1-[2-(4-bromophenyl)sulfanylethyl]-3-[(R)-(1-methylimidazol-2-yl)-phenylmethyl]urea?
The InChIKey is DIRBFBCOGLHNAD-GOSISDBHSA-N. The full InChI is InChI=1S/C20H21BrN4OS/c1-25-13-11-22-19(25)18(15-5-3-2-4-6-15)24-20(26)23-12-14-27-17-9-7-16(21)8-10-17/h2-11,13,18H,12,14H2,1H3,(H2,23,24,26)/t18-/m1/s1.
What are the key properties of 1-[2-(4-bromophenyl)sulfanylethyl]-3-[(R)-(1-methylimidazol-2-yl)-phenylmethyl]urea?
1-[2-(4-bromophenyl)sulfanylethyl]-3-[(R)-(1-methylimidazol-2-yl)-phenylmethyl]urea has a molecular weight of 445.39 g/mol, XLogP of 4.36, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-bromophenyl)sulfanylethyl]-3-[(R)-(1-methylimidazol-2-yl)-phenylmethyl]urea is sourced from PubChem (CID 25356312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).