1-[4-[amino(cyclohexyl)methyl]-1,3-thiazol-2-yl]-3-[4-(dimethylamino)phenyl]urea

C19H27N5OS — CID 46942961

IUPAC1-[4-[amino(cyclohexyl)methyl]-1,3-thiazol-2-yl]-3-[4-(dimethylamino)phenyl]urea
SMILESCN(C)c1ccc(NC(=O)Nc2nc(C(N)C3CCCCC3)cs2)cc1
InChIInChI=1S/C19H27N5OS/c1-24(2)15-10-8-14(9-11-15)21-18(25)23-19-22-16(12-26-19)17(20)13-6-4-3-5-7-13/h8-13,17H,3-7,20H2,1-2H3,(H2,21,22,23,25)
InChIKeyMRSZWKRMGABGLT-UHFFFAOYSA-N
MW373.53 g/mol
LogP4.43
Rot. Bonds5

About 1-[4-[amino(cyclohexyl)methyl]-1,3-thiazol-2-yl]-3-[4-(dimethylamino)phenyl]urea

1-[4-[amino(cyclohexyl)methyl]-1,3-thiazol-2-yl]-3-[4-(dimethylamino)phenyl]urea (PubChem CID 46942961) has the molecular formula C19H27N5OS and a molecular weight of 373.53 g/mol. Its IUPAC name is 1-[4-[amino(cyclohexyl)methyl]-1,3-thiazol-2-yl]-3-[4-(dimethylamino)phenyl]urea.

Molecular Properties

Compound Name1-[4-[amino(cyclohexyl)methyl]-1,3-thiazol-2-yl]-3-[4-(dimethylamino)phenyl]urea
PubChem CID46942961
Molecular FormulaC19H27N5OS
Molecular Weight373.53 g/mol
Exact Mass373.19
IUPAC Name1-[4-[amino(cyclohexyl)methyl]-1,3-thiazol-2-yl]-3-[4-(dimethylamino)phenyl]urea
SMILESCN(C)c1ccc(NC(=O)Nc2nc(C(N)C3CCCCC3)cs2)cc1
InChIInChI=1S/C19H27N5OS/c1-24(2)15-10-8-14(9-11-15)21-18(25)23-19-22-16(12-26-19)17(20)13-6-4-3-5-7-13/h8-13,17H,3-7,20H2,1-2H3,(H2,21,22,23,25)
InChIKeyMRSZWKRMGABGLT-UHFFFAOYSA-N
XLogP4.43
TPSA83.28 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.53
LogP ≤ 54.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[amino(cyclohexyl)methyl]-1,3-thiazol-2-yl]-3-[4-(dimethylamino)phenyl]urea?
The IUPAC name of 1-[4-[amino(cyclohexyl)methyl]-1,3-thiazol-2-yl]-3-[4-(dimethylamino)phenyl]urea (CID 46942961) is 1-[4-[amino(cyclohexyl)methyl]-1,3-thiazol-2-yl]-3-[4-(dimethylamino)phenyl]urea.
What is the SMILES notation for 1-[4-[amino(cyclohexyl)methyl]-1,3-thiazol-2-yl]-3-[4-(dimethylamino)phenyl]urea?
The canonical SMILES for 1-[4-[amino(cyclohexyl)methyl]-1,3-thiazol-2-yl]-3-[4-(dimethylamino)phenyl]urea is CN(C)c1ccc(NC(=O)Nc2nc(C(N)C3CCCCC3)cs2)cc1.
What is the InChIKey of 1-[4-[amino(cyclohexyl)methyl]-1,3-thiazol-2-yl]-3-[4-(dimethylamino)phenyl]urea?
The InChIKey is MRSZWKRMGABGLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N5OS/c1-24(2)15-10-8-14(9-11-15)21-18(25)23-19-22-16(12-26-19)17(20)13-6-4-3-5-7-13/h8-13,17H,3-7,20H2,1-2H3,(H2,21,22,23,25).
What are the key properties of 1-[4-[amino(cyclohexyl)methyl]-1,3-thiazol-2-yl]-3-[4-(dimethylamino)phenyl]urea?
1-[4-[amino(cyclohexyl)methyl]-1,3-thiazol-2-yl]-3-[4-(dimethylamino)phenyl]urea has a molecular weight of 373.53 g/mol, XLogP of 4.43, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[amino(cyclohexyl)methyl]-1,3-thiazol-2-yl]-3-[4-(dimethylamino)phenyl]urea is sourced from PubChem (CID 46942961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).