1-[[4-[(dimethylamino)methyl]phenyl]methyl]-3-[[(2R)-2-methylthiolan-2-yl]methyl]urea

C17H27N3OS — CID 97090592

IUPAC1-[[4-[(dimethylamino)methyl]phenyl]methyl]-3-[[(2R)-2-methylthiolan-2-yl]methyl]urea
SMILESCN(C)Cc1ccc(CNC(=O)NC[C@@]2(C)CCCS2)cc1
InChIInChI=1S/C17H27N3OS/c1-17(9-4-10-22-17)13-19-16(21)18-11-14-5-7-15(8-6-14)12-20(2)3/h5-8H,4,9-13H2,1-3H3,(H2,18,19,21)/t17-/m1/s1
InChIKeyLNJROBAWASHFGK-QGZVFWFLSA-N
MW321.49 g/mol
LogP2.83
Rot. Bonds6

About 1-[[4-[(dimethylamino)methyl]phenyl]methyl]-3-[[(2R)-2-methylthiolan-2-yl]methyl]urea

1-[[4-[(dimethylamino)methyl]phenyl]methyl]-3-[[(2R)-2-methylthiolan-2-yl]methyl]urea (PubChem CID 97090592) has the molecular formula C17H27N3OS and a molecular weight of 321.49 g/mol. Its IUPAC name is 1-[[4-[(dimethylamino)methyl]phenyl]methyl]-3-[[(2R)-2-methylthiolan-2-yl]methyl]urea.

Molecular Properties

Compound Name1-[[4-[(dimethylamino)methyl]phenyl]methyl]-3-[[(2R)-2-methylthiolan-2-yl]methyl]urea
PubChem CID97090592
Molecular FormulaC17H27N3OS
Molecular Weight321.49 g/mol
Exact Mass321.19
IUPAC Name1-[[4-[(dimethylamino)methyl]phenyl]methyl]-3-[[(2R)-2-methylthiolan-2-yl]methyl]urea
SMILESCN(C)Cc1ccc(CNC(=O)NC[C@@]2(C)CCCS2)cc1
InChIInChI=1S/C17H27N3OS/c1-17(9-4-10-22-17)13-19-16(21)18-11-14-5-7-15(8-6-14)12-20(2)3/h5-8H,4,9-13H2,1-3H3,(H2,18,19,21)/t17-/m1/s1
InChIKeyLNJROBAWASHFGK-QGZVFWFLSA-N
XLogP2.83
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.49
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-[[4-[(dimethylamino)methyl]phenyl]methyl]-3-[[(2R)-2-methylthiolan-2-yl]methyl]urea with MolForge

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Related Compounds

1-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-[[(2R)-2-methylthiolan-2-yl]methyl]urea
CID 97022306
1-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-[[(2S)-2-methylthiolan-2-yl]methyl]urea
CID 97022307
1-methyl-3-[(2-methylthiolan-2-yl)methyl]urea
CID 115693906
4-(aminomethyl)-N-[(2-methylthiolan-2-yl)methyl]benzamide
CID 80736770
3-methyl-2-[[(2-methylthiolan-2-yl)methylcarbamoylamino]methyl]butanoic acid
CID 80744273
methyl N-[(2-methylthiolan-2-yl)methyl]carbamate
CID 115694296
1-[(2-methylthiolan-2-yl)methylcarbamoyl]cyclopropane-1-carboxylic acid
CID 80743662
1-[(2-methylthiolan-2-yl)methylcarbamoylamino]cyclobutane-1-carboxylic acid
CID 81167261
3-amino-N,N-dimethyl-4-[(2-methylthiolan-2-yl)methylamino]benzamide
CID 82992962
2-[4-[[(2-methylthiolan-2-yl)methylamino]methyl]phenoxy]acetamide
CID 80528735
N-[(2-methylthiolan-2-yl)methyl]thiophene-2-carboxamide
CID 80528767
2-[N-[(2-methylthiolan-2-yl)methylcarbamoyl]anilino]acetic acid
CID 80743642

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[(dimethylamino)methyl]phenyl]methyl]-3-[[(2R)-2-methylthiolan-2-yl]methyl]urea?
The IUPAC name of 1-[[4-[(dimethylamino)methyl]phenyl]methyl]-3-[[(2R)-2-methylthiolan-2-yl]methyl]urea (CID 97090592) is 1-[[4-[(dimethylamino)methyl]phenyl]methyl]-3-[[(2R)-2-methylthiolan-2-yl]methyl]urea.
What is the SMILES notation for 1-[[4-[(dimethylamino)methyl]phenyl]methyl]-3-[[(2R)-2-methylthiolan-2-yl]methyl]urea?
The canonical SMILES for 1-[[4-[(dimethylamino)methyl]phenyl]methyl]-3-[[(2R)-2-methylthiolan-2-yl]methyl]urea is CN(C)Cc1ccc(CNC(=O)NC[C@@]2(C)CCCS2)cc1.
What is the InChIKey of 1-[[4-[(dimethylamino)methyl]phenyl]methyl]-3-[[(2R)-2-methylthiolan-2-yl]methyl]urea?
The InChIKey is LNJROBAWASHFGK-QGZVFWFLSA-N. The full InChI is InChI=1S/C17H27N3OS/c1-17(9-4-10-22-17)13-19-16(21)18-11-14-5-7-15(8-6-14)12-20(2)3/h5-8H,4,9-13H2,1-3H3,(H2,18,19,21)/t17-/m1/s1.
What are the key properties of 1-[[4-[(dimethylamino)methyl]phenyl]methyl]-3-[[(2R)-2-methylthiolan-2-yl]methyl]urea?
1-[[4-[(dimethylamino)methyl]phenyl]methyl]-3-[[(2R)-2-methylthiolan-2-yl]methyl]urea has a molecular weight of 321.49 g/mol, XLogP of 2.83, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[(dimethylamino)methyl]phenyl]methyl]-3-[[(2R)-2-methylthiolan-2-yl]methyl]urea is sourced from PubChem (CID 97090592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).