1-[6-[4-[(dipropylamino)methyl]imidazol-1-yl]pyrimidin-4-yl]-3-ethylthiourea;hydrochloride

C17H28ClN7S — CID 134152473

IUPAC1-[6-[4-[(dipropylamino)methyl]imidazol-1-yl]pyrimidin-4-yl]-3-ethylthiourea;hydrochloride
SMILESCCCN(CCC)Cc1cn(-c2cc(NC(=S)NCC)ncn2)cn1.Cl
InChIInChI=1S/C17H27N7S.ClH/c1-4-7-23(8-5-2)10-14-11-24(13-21-14)16-9-15(19-12-20-16)22-17(25)18-6-3;/h9,11-13H,4-8,10H2,1-3H3,(H2,18,19,20,22,25);1H
InChIKeySNDQNLQPRQQQPS-UHFFFAOYSA-N
MW397.98 g/mol
LogP3.01
Rot. Bonds9

About 1-[6-[4-[(dipropylamino)methyl]imidazol-1-yl]pyrimidin-4-yl]-3-ethylthiourea;hydrochloride

1-[6-[4-[(dipropylamino)methyl]imidazol-1-yl]pyrimidin-4-yl]-3-ethylthiourea;hydrochloride (PubChem CID 134152473) has the molecular formula C17H28ClN7S and a molecular weight of 397.98 g/mol. Its IUPAC name is 1-[6-[4-[(dipropylamino)methyl]imidazol-1-yl]pyrimidin-4-yl]-3-ethylthiourea;hydrochloride.

Molecular Properties

Compound Name1-[6-[4-[(dipropylamino)methyl]imidazol-1-yl]pyrimidin-4-yl]-3-ethylthiourea;hydrochloride
PubChem CID134152473
Molecular FormulaC17H28ClN7S
Molecular Weight397.98 g/mol
Exact Mass397.18
IUPAC Name1-[6-[4-[(dipropylamino)methyl]imidazol-1-yl]pyrimidin-4-yl]-3-ethylthiourea;hydrochloride
SMILESCCCN(CCC)Cc1cn(-c2cc(NC(=S)NCC)ncn2)cn1.Cl
InChIInChI=1S/C17H27N7S.ClH/c1-4-7-23(8-5-2)10-14-11-24(13-21-14)16-9-15(19-12-20-16)22-17(25)18-6-3;/h9,11-13H,4-8,10H2,1-3H3,(H2,18,19,20,22,25);1H
InChIKeySNDQNLQPRQQQPS-UHFFFAOYSA-N
XLogP3.01
TPSA70.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.98
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[4-[(dipropylamino)methyl]imidazol-1-yl]pyrimidin-4-yl]-3-ethylthiourea;hydrochloride?
The IUPAC name of 1-[6-[4-[(dipropylamino)methyl]imidazol-1-yl]pyrimidin-4-yl]-3-ethylthiourea;hydrochloride (CID 134152473) is 1-[6-[4-[(dipropylamino)methyl]imidazol-1-yl]pyrimidin-4-yl]-3-ethylthiourea;hydrochloride.
What is the SMILES notation for 1-[6-[4-[(dipropylamino)methyl]imidazol-1-yl]pyrimidin-4-yl]-3-ethylthiourea;hydrochloride?
The canonical SMILES for 1-[6-[4-[(dipropylamino)methyl]imidazol-1-yl]pyrimidin-4-yl]-3-ethylthiourea;hydrochloride is CCCN(CCC)Cc1cn(-c2cc(NC(=S)NCC)ncn2)cn1.Cl.
What is the InChIKey of 1-[6-[4-[(dipropylamino)methyl]imidazol-1-yl]pyrimidin-4-yl]-3-ethylthiourea;hydrochloride?
The InChIKey is SNDQNLQPRQQQPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N7S.ClH/c1-4-7-23(8-5-2)10-14-11-24(13-21-14)16-9-15(19-12-20-16)22-17(25)18-6-3;/h9,11-13H,4-8,10H2,1-3H3,(H2,18,19,20,22,25);1H.
What are the key properties of 1-[6-[4-[(dipropylamino)methyl]imidazol-1-yl]pyrimidin-4-yl]-3-ethylthiourea;hydrochloride?
1-[6-[4-[(dipropylamino)methyl]imidazol-1-yl]pyrimidin-4-yl]-3-ethylthiourea;hydrochloride has a molecular weight of 397.98 g/mol, XLogP of 3.01, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[4-[(dipropylamino)methyl]imidazol-1-yl]pyrimidin-4-yl]-3-ethylthiourea;hydrochloride is sourced from PubChem (CID 134152473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).